3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid

C12H11FN2O2S — CID 62710147

IUPAC3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-11-3-2-8(12(16)17)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyOKCFDRGGIBVCKT-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

About 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid

3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 62710147) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID62710147
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-11-3-2-8(12(16)17)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyOKCFDRGGIBVCKT-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[({2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}carbamoyl)formamido]benzoate
CID 16028928
Methyl 4-[({2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}carbamoyl)formamido]benzoate
CID 16028783
4-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic Acid
CID 2337233
2-[(4-Carboxyphenyl)amino]-4-methyl-3-(prop-2-EN-1-YL)-1,3-thiazol-3-ium bromide
CID 16194937
4-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
CID 44409612
3-(((4-Methyl-1,3-thiazol-2-yl)methyl)amino)benzoic acid
CID 82539202
4-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-yl)amino]benzoic Acid
CID 1537491
Propyl 4-[2-(2-methyl-1,3-thiazol-4-YL)acetamido]benzoate
CID 16014473
Methyl 4-[({2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}carbamoyl)formamido]benzoate
CID 20965758
3-[2-[Acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 46948120
3-[2-[Acetamido-(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 49778202
4-[(4-Tert-butyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 60650870

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 62710147) is 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(C(=O)O)cc2F)cs1.
What is the InChIKey of 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is OKCFDRGGIBVCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-15-9(6-18-7)5-14-11-3-2-8(12(16)17)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 62710147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).