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

C13H12FN3O3S — CID 63825763

IUPAC5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cscn1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H12FN3O3S/c14-8-1-2-11(10(5-8)12(18)19)17-13(20)15-4-3-9-6-21-7-16-9/h1-2,5-7H,3-4H2,(H,18,19)(H2,15,17,20)
InChIKeyKCHNJXITNWQQCB-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.34
Rot. Bonds5

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

5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 63825763) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
PubChem CID63825763
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1cscn1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H12FN3O3S/c14-8-1-2-11(10(5-8)12(18)19)17-13(20)15-4-3-9-6-21-7-16-9/h1-2,5-7H,3-4H2,(H,18,19)(H2,15,17,20)
InChIKeyKCHNJXITNWQQCB-UHFFFAOYSA-N
XLogP2.34
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N,N-dimethyl-3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzamide
CID 84589657
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 75432221
2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 107540309
2-cyclopropyl-2-(4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 110353862
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 75426013
3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 55260097
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
1-(3-chlorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 110284890
1-[2-(1,3-thiazol-4-yl)ethyl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 75432219
2-methyl-5-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]furan-3-carboxylic acid
CID 63824877

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid (CID 63825763) is 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1cscn1)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is KCHNJXITNWQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-8-1-2-11(10(5-8)12(18)19)17-13(20)15-4-3-9-6-21-7-16-9/h1-2,5-7H,3-4H2,(H,18,19)(H2,15,17,20).
What are the key properties of 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid?
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).