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

C13H12FN3O3S — CID 81497746

IUPAC3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1csc(CNC(=O)Nc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H12FN3O3S/c1-7-6-21-10(16-7)5-15-13(20)17-11-8(12(18)19)3-2-4-9(11)14/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyPSIHJYLKACVDOX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.61
Rot. Bonds4

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

3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 81497746) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID81497746
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1csc(CNC(=O)Nc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H12FN3O3S/c1-7-6-21-10(16-7)5-15-13(20)17-11-8(12(18)19)3-2-4-9(11)14/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyPSIHJYLKACVDOX-UHFFFAOYSA-N
XLogP2.61
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
CID 81497765
2-(2-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 51291453
N-[(2-fluorophenyl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzamide
CID 55793795
1-(3-aminophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 54962764
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-2-carboxamide
CID 110474815
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 81498275
3-amino-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 112578497
N-(2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 54913747
2-fluoro-6-hydroxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 104916777

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid (CID 81497746) is 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid is Cc1csc(CNC(=O)Nc2c(F)cccc2C(=O)O)n1.
What is the InChIKey of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is PSIHJYLKACVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7-6-21-10(16-7)5-15-13(20)17-11-8(12(18)19)3-2-4-9(11)14/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20).
What are the key properties of 3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid?
3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 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-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 81497746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).