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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
Names and Synonyms:
C 545T
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-
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
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
NKX 1595
Coumarin 545T
C 545T
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
Identifiers:
SMILES:
CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31
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
Key Properties
Melting Point
234 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.57 g/mol | CAS Common Chemistry |
| 430.57300000000015 g/mol | RDKit | |
| 430.1714990719999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 128.59700000000004 | RDKit |
