5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid

C11H10FN3O2S — CID 113394261

IUPAC5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1NCc1cscn1
InChIInChI=1S/C11H10FN3O2S/c12-8-2-10(9(13)1-7(8)11(16)17)14-3-6-4-18-5-15-6/h1-2,4-5,14H,3,13H2,(H,16,17)
InChIKeyCELRKOQLHKUSAC-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.17
Rot. Bonds4

About 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid

5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid (PubChem CID 113394261) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
PubChem CID113394261
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1NCc1cscn1
InChIInChI=1S/C11H10FN3O2S/c12-8-2-10(9(13)1-7(8)11(16)17)14-3-6-4-18-5-15-6/h1-2,4-5,14H,3,13H2,(H,16,17)
InChIKeyCELRKOQLHKUSAC-UHFFFAOYSA-N
XLogP2.17
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825433
3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63829683
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 115468994
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784
4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
N-[4-fluoro-3-(1,3-thiazol-4-ylmethylamino)phenyl]acetamide
CID 61170227
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
CID 106234211
2-fluoro-5-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60688792
2-fluoro-4,5-dimethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 84595025

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid (CID 113394261) is 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid is Nc1cc(C(=O)O)c(F)cc1NCc1cscn1.
What is the InChIKey of 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The InChIKey is CELRKOQLHKUSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c12-8-2-10(9(13)1-7(8)11(16)17)14-3-6-4-18-5-15-6/h1-2,4-5,14H,3,13H2,(H,16,17).
What are the key properties of 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid?
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 113394261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).