2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid

C12H10FN3O4S — CID 106382884

IUPAC2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H10FN3O4S/c13-7-2-1-3-8(9(7)10(17)18)16-11(19)14-4-6-5-21-12(20)15-6/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyFRHWEQHLCQQUPM-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.60
Rot. Bonds4

About 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid

2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106382884) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
PubChem CID106382884
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H10FN3O4S/c13-7-2-1-3-8(9(7)10(17)18)16-11(19)14-4-6-5-21-12(20)15-6/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyFRHWEQHLCQQUPM-UHFFFAOYSA-N
XLogP1.60
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106382731
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382760
2-fluoro-6-(1,2-oxazol-5-ylmethylcarbamoylamino)benzoic acid
CID 106421055
4-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380956
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]urea
CID 106383259
2-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 107358887
2-amino-5-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 114181175
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-[[2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 114181701
2-fluoro-6-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187315

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (CID 106382884) is 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is O=C(NCc1csc(=O)[nH]1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is FRHWEQHLCQQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c13-7-2-1-3-8(9(7)10(17)18)16-11(19)14-4-6-5-21-12(20)15-6/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19).
What are the key properties of 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106382884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).