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Molecule
2-Amino-N-(2-Chloro-6-Methylphenyl)-5-Thiazolecarboxamide
CAS: 302964-24-5 · C11H10ClN3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 302964-24-5
- Molecular Formula
- C11H10ClN3OS
- Molecular Mass
- 267.74 g/mol
Identifiers
CAS Registry Number
302964-24-5
SMILES
Cc1cccc(Cl)c1N=C(O)c1c[nH]c(=N)s1
InChI Key
VVOXTERFTAJMAA-UHFFFAOYSA-N
InChI
InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)
Names and Synonyms
- 2-Amino-N-(2-Chloro-6-Methylphenyl)-5-Thiazolecarboxamide Synonym
- 5-Thiazolecarboxamide, 2-amino-N-(2-chloro-6-methylphenyl)- Synonym
- 2-Amino-N-(2-chloro-6-methylphenyl)-5-thiazolecarboxamide Synonym
- 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide Synonym
- 2-Amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.74 g/mol | CAS Common Chemistry |
| 267.74100000000004 g/mol | RDKit | |
| 267.741 g/mol | RDKit | |
| 267.731 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=CC=CC1C)C=2SC(=NC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VVOXTERFTAJMAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-N-(2-chloro-6-methylphenyl)-5-thiazolecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.23 Ų | RDKit |
| LogP | 3.1537900000000008 | RDKit |
| 3.1538 | RDKit | |
| Molar Refractivity | 69.53920000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 267.02331062 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 267.74 g/mol. Edit any field — others recompute live.
