4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid

C13H12FN3O3S — CID 107795142

IUPAC4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESNCCc1nc(C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H12FN3O3S/c14-9-5-7(1-2-8(9)13(19)20)16-12(18)10-6-21-11(17-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20)
InChIKeyAXDHFWZXCUCFQY-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.73
Rot. Bonds5

About 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid

4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 107795142) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID107795142
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESNCCc1nc(C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H12FN3O3S/c14-9-5-7(1-2-8(9)13(19)20)16-12(18)10-6-21-11(17-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20)
InChIKeyAXDHFWZXCUCFQY-UHFFFAOYSA-N
XLogP1.73
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-(4-chloro-3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 66388298
2-(2-aminoethyl)-N-(4-fluoro-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 114839656
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid
CID 66388543
4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 66378065
2-(2-aminoethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120619249
2-(2-aminoethyl)-N-(1H-indazol-6-yl)-1,3-thiazole-4-carboxamide
CID 66390803
2-(2-aminoethyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638651
2-(2-aminoethyl)-N-(3-chloro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 82865758
2-(2-aminoethyl)-N-[3-(difluoromethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 120633179
2-(aminomethyl)-N-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66377615
2-(2-aminoethyl)-N-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 120621387
2-(2-aminoethyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66373606

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid (CID 107795142) is 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid is NCCc1nc(C(=O)Nc2ccc(C(=O)O)c(F)c2)cs1.
What is the InChIKey of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is AXDHFWZXCUCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-5-7(1-2-8(9)13(19)20)16-12(18)10-6-21-11(17-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid?
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107795142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).