2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C16H16FN3O4S2 — CID 119245151

IUPAC2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H16FN3O4S2/c1-9(15(22)18-6-14-20-12(7-26-14)16(23)24)25-8-13(21)19-11-4-2-10(17)3-5-11/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyBLLYDKUSHQXWBQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.36
Rot. Bonds8

About 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245151) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245151
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC Name2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H16FN3O4S2/c1-9(15(22)18-6-14-20-12(7-26-14)16(23)24)25-8-13(21)19-11-4-2-10(17)3-5-11/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyBLLYDKUSHQXWBQ-UHFFFAOYSA-N
XLogP2.36
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55619280
2-[[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 71915478

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245151) is 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BLLYDKUSHQXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S2/c1-9(15(22)18-6-14-20-12(7-26-14)16(23)24)25-8-13(21)19-11-4-2-10(17)3-5-11/h2-5,7,9H,6,8H2,1H3,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).