Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate

HCID 807772

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Basic information

CAS: 15865-96-0
Standard SMILES: CCOC(=O)c1sc(Nc2ccccc2)nc1C
InChIKey: VQXNEYSGMWEITA-UHFFFAOYSA-N
Molecular formula: C13H14N2O2S
Average molar mass: 262.33 g/mol
Monoisotopic mass: 262.07759887

Names & identifiers

Preferred name: Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
IUPAC: ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
English name: 4-METHYL-2-PHENYLAMINO-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
Molecular formula: C13H14N2O2S
Molecular weight: 262.33

Names & synonyms

15865-96-0ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylateDTXSID60355588RefChem:342658DTXCID30306648ethyl 4-methyl-2-(phenylamino)thiazole-5-carboxylateethyl 4-methyl-2-(phenylamino)-1,3-thiazole-5-carboxylateMLS0005344395-Thiazolecarboxylic acid, 4-methyl-2-(phenylamino)-, ethyl esterethyl 2-anilino-4-methyl-thiazole-5-carboxylateMFCD03190355SMR000141876

Show more names

4-methyl-2-phenylamino-thiazole-5-carboxylic acid ethyl esterEthyl4-methyl-2-(phenylamino)thiazole-5-carboxylateF0856-0220Ethyl 5-methyl-3-(phenylamino)-2,4-thiazole-carboxylateOprea1_035862Oprea1_592117cid_807772IFLab1_004192

Database identifiers

CAS: 15865-96-0
PubChem CID: 807772
DTXSID: DTXSID60355588
ChEMBL: CHEMBL1518833

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 79.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 98 °C · 98 °C(Solv: ethanol, 50% (64-17-5))
Boiling point: 390.1 · 390.1±34.0 °C(Predicted)
Density: 1.256 · 1.256±0.06 g/cm3(Predicted)
pka: 3.41 · 3.41±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313