methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate

C13H11ClN2O3S — CID 102523468

IUPACmethyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1C(=O)Nc1nc(Cl)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-7-3-4-8(12(18)19-2)9(5-7)11(17)16-13-15-10(14)6-20-13/h3-6H,1-2H3,(H,15,16,17)
InChIKeyYVTXSJMDCBNRHS-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate

methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate (PubChem CID 102523468) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate
PubChem CID102523468
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Namemethyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1C(=O)Nc1nc(Cl)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-7-3-4-8(12(18)19-2)9(5-7)11(17)16-13-15-10(14)6-20-13/h3-6H,1-2H3,(H,15,16,17)
InChIKeyYVTXSJMDCBNRHS-UHFFFAOYSA-N
XLogP3.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-thiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 102523467
2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 3401823
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
N-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dimethylbenzamide
CID 3372647
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
CID 81112546
5-chloro-2-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2679160
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 60654609
2-chloro-4-fluoro-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 26723626
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 3267150
2-hydroxy-4-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 78865648
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzamide
CID 3257856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate?
The IUPAC name of methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate (CID 102523468) is methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)cc1C(=O)Nc1nc(Cl)cs1.
What is the InChIKey of methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate?
The InChIKey is YVTXSJMDCBNRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7-3-4-8(12(18)19-2)9(5-7)11(17)16-13-15-10(14)6-20-13/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate?
methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate has a molecular weight of 310.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-1,3-thiazol-2-yl)carbamoyl]-4-methylbenzoate is sourced from PubChem (CID 102523468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).