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

C11H10FN3O3S — CID 114181768

IUPAC2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESNc1cc(F)c(NCc2csc(=O)[nH]2)cc1C(=O)O
InChIInChI=1S/C11H10FN3O3S/c12-7-2-8(13)6(10(16)17)1-9(7)14-3-5-4-19-11(18)15-5/h1-2,4,14H,3,13H2,(H,15,18)(H,16,17)
InChIKeyOMCAMLGFUHLNSZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.47
Rot. Bonds4

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

2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 114181768) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID114181768
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESNc1cc(F)c(NCc2csc(=O)[nH]2)cc1C(=O)O
InChIInChI=1S/C11H10FN3O3S/c12-7-2-8(13)6(10(16)17)1-9(7)14-3-5-4-19-11(18)15-5/h1-2,4,14H,3,13H2,(H,15,18)(H,16,17)
InChIKeyOMCAMLGFUHLNSZ-UHFFFAOYSA-N
XLogP1.47
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid with MolForge

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Related Compounds

4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181203
4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181202
4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
CID 106379424
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
3-amino-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106383250
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
2-amino-5-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 114181175
2-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 106379581
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106383516
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
CID 62269481

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 114181768) is 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid is Nc1cc(F)c(NCc2csc(=O)[nH]2)cc1C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is OMCAMLGFUHLNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c12-7-2-8(13)6(10(16)17)1-9(7)14-3-5-4-19-11(18)15-5/h1-2,4,14H,3,13H2,(H,15,18)(H,16,17).
What are the key properties of 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid?
2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 114181768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).