methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

C13H11ClN2O3S — CID 850740

IUPACmethyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C
InChIInChI=1S/C13H11ClN2O3S/c1-7-10(20-13(14)15-7)11(17)16-9-6-4-3-5-8(9)12(18)19-2/h3-6H,1-2H3,(H,16,17)
InChIKeyQTRVIRZBCVACHP-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (PubChem CID 850740) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
PubChem CID850740
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Namemethyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C
InChIInChI=1S/C13H11ClN2O3S/c1-7-10(20-13(14)15-7)11(17)16-9-6-4-3-5-8(9)12(18)19-2/h3-6H,1-2H3,(H,16,17)
InChIKeyQTRVIRZBCVACHP-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (CID 850740) is methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C.
What is the InChIKey of methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The InChIKey is QTRVIRZBCVACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7-10(20-13(14)15-7)11(17)16-9-6-4-3-5-8(9)12(18)19-2/h3-6H,1-2H3,(H,16,17).
What are the key properties of methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
methyl 2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate 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-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 850740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).