3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

C12H9FN2O3S — CID 63189868

IUPAC3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncsc1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H9FN2O3S/c1-6-10(19-5-14-6)11(16)15-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyLNIQEMTWQUVTEW-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.54
Rot. Bonds3

About 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 63189868) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID63189868
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncsc1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H9FN2O3S/c1-6-10(19-5-14-6)11(16)15-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyLNIQEMTWQUVTEW-UHFFFAOYSA-N
XLogP2.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 44409612
CID 44409612
CID 171782846
CID 171782846
CID 16014473
CID 16014473
CID 16899857
CID 16899857
CID 16899858
CID 16899858
CID 71684067
CID 71684067
CID 69485070
CID 69485070
CID 70919671
CID 70919671
CID 123265980
CID 123265980
CID 138683063
CID 138683063
CID 153666887
CID 153666887
CID 155452784
CID 155452784

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 63189868) is 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is Cc1ncsc1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is LNIQEMTWQUVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c1-6-10(19-5-14-6)11(16)15-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63189868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).