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Molecule
C 545T
CAS: 155306-71-1 · C26H26N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 155306-71-1
- Molecular Formula
- C26H26N2O2S
- Molecular Mass
- 430.57 g/mol
Identifiers
CAS Registry Number
155306-71-1
SMILES
CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31
InChI Key
MSDMPJCOOXURQD-UHFFFAOYSA-N
InChI
InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3
Names and Synonyms
- C 545T Common Name
- 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-(2-benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl- Synonym
- 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one Synonym
- 10-(2-Benzothiazolyl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one Synonym
- NKX 1595 Synonym
- Coumarin 545T Synonym
- C 545T Synonym
- 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-on Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.57 g/mol | CAS Common Chemistry |
| 430.57300000000015 g/mol | RDKit | |
| 430.573 g/mol | RDKit | |
| 430.566 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=C(C=C1C3=NC=4C=CC=CC4S3)C=C5C6=C2C(C)(C)CCN6CCC5(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSDMPJCOOXURQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | C 545T | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 46.34 Ų | RDKit |
| LogP | 6.238700000000005 | RDKit |
| 6.2387 | RDKit | |
| Molar Refractivity | 128.59700000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 430.1714990719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H26N2O2S.
