3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

C12H11FN2O2S — CID 63283837

IUPAC3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncsc1CNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-7-10(18-6-15-7)5-14-11-8(12(16)17)3-2-4-9(11)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLZZXDOZKPKLSDC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds4

About 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid

3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 63283837) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID63283837
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESCc1ncsc1CNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-7-10(18-6-15-7)5-14-11-8(12(16)17)3-2-4-9(11)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyLZZXDOZKPKLSDC-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

3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664
3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106400559
2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
CID 79512320
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
3-fluoro-2-[(4-methoxyphenyl)methylamino]benzoic acid
CID 62650638
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]furan-2-carboxylic acid
CID 63283798
3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
2-anilino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63281191
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 63283837) is 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is Cc1ncsc1CNc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is LZZXDOZKPKLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-10(18-6-15-7)5-14-11-8(12(16)17)3-2-4-9(11)13/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid?
3-fluoro-2-[(4-methyl-1,3-thiazol-5-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-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 63283837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).