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S-2-Benzothiazolyl (Αz)-2-Amino-Α-[(Triphenylmethoxy)Imino]-4-Thiazoleethanethioate
CAS: 143183-03-3 | C31H22N4O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143183-03-3
Molecular Formula:
C31H22N4O2S3
Molecular Mass:
578.74 g/mol
Names and Synonyms:
S-2-Benzothiazolyl (Αz)-2-Amino-Α-[(Triphenylmethoxy)Imino]-4-Thiazoleethanethioate
4-Thiazoleethanethioic acid, 2-amino-α-[(triphenylmethoxy)imino]-, S-2-benzothiazolyl ester, (αZ)-
4-Thiazoleethanethioic acid, 2-amino-α-[(triphenylmethoxy)imino]-, S-2-benzothiazolyl ester, (Z)-
S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate
Identifiers:
SMILES:
N=c1[nH]c(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)Sc2nc3ccccc3s2)cs1
InChI:
InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)/b35-27-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.74 g/mol | CAS Common Chemistry |
| 578.7440000000003 g/mol | RDKit | |
| 578.0904889440001 g/mol | RDKit | |
| Canonical SMILES | O=C(SC1=NC=2C=CC=CC2S1)C(=NOC(C=3C=CC=CC3)(C=4C=CC=CC4)C=5C=CC=CC5)C=6N=C(SC6)N | CAS Common Chemistry |
| InChI | InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)/b35-27- | CAS Common Chemistry |
| InChI Key | InChIKey=UYVFYQGIARQHJC-LSWMGQQCSA-N | CAS Common Chemistry |
| Name | S-2-Benzothiazolyl (αZ)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 91.19000000000001 Ų | RDKit |
| LogP | 7.1970700000000045 | RDKit |
| Molar Refractivity | 161.83839999999975 | RDKit |
