methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate

C12H9FN2O3S — CID 63047498

IUPACmethyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1cscn1
InChIInChI=1S/C12H9FN2O3S/c1-18-12(17)8-3-2-7(13)4-9(8)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16)
InChIKeySQXXHNZRHZGHGB-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate

methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate (PubChem CID 63047498) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
PubChem CID63047498
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Namemethyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1cscn1
InChIInChI=1S/C12H9FN2O3S/c1-18-12(17)8-3-2-7(13)4-9(8)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16)
InChIKeySQXXHNZRHZGHGB-UHFFFAOYSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-5-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 75425983
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 82685689
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 110471808
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
N-(5-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 63235854
methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
CID 43713810
dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate
CID 84554958
4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63116149
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 17418027

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate (CID 63047498) is methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate is COC(=O)c1ccc(F)cc1NC(=O)c1cscn1.
What is the InChIKey of methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate?
The InChIKey is SQXXHNZRHZGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c1-18-12(17)8-3-2-7(13)4-9(8)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate?
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate has a molecular weight of 280.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate is sourced from PubChem (CID 63047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).