ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate

C13H13ClN2O2S — CID 79376080

IUPACethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-3-18-13(17)11-8(2)16-19-12(11)15-10-6-4-5-9(14)7-10/h4-7,15H,3H2,1-2H3
InChIKeyVXPTWBDVAROLKU-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.03
Rot. Bonds4

About ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79376080) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79376080
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-3-18-13(17)11-8(2)16-19-12(11)15-10-6-4-5-9(14)7-10/h4-7,15H,3H2,1-2H3
InChIKeyVXPTWBDVAROLKU-UHFFFAOYSA-N
XLogP4.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403075
ethyl 5-(3,5-dimethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376443
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 114841042
ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
CID 79370989
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 5-(3-fluoro-2-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364095
ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 107810495
ethyl 5-[(1-ethylpyrazol-4-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79375656
ethyl 2-(3-chloroanilino)benzoate
CID 70679381

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate (CID 79376080) is ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is VXPTWBDVAROLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-3-18-13(17)11-8(2)16-19-12(11)15-10-6-4-5-9(14)7-10/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79376080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).