3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

C15H18N2O4S — CID 119219604

IUPAC3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESCCCC(=O)N1CSCC1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c1-2-4-13(18)17-9-22-8-12(17)14(19)16-11-6-3-5-10(7-11)15(20)21/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyMLWCZNVNAWFKFF-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.02
Rot. Bonds5

About 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (PubChem CID 119219604) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
PubChem CID119219604
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESCCCC(=O)N1CSCC1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c1-2-4-13(18)17-9-22-8-12(17)14(19)16-11-6-3-5-10(7-11)15(20)21/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyMLWCZNVNAWFKFF-UHFFFAOYSA-N
XLogP2.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 119255305
2-methyl-5-[(3-pentanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119255264
2-[3-[[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]amino]phenoxy]acetic acid
CID 119224881
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
(4R)-3-acetyl-N-(3-anilinophenyl)-1,3-thiazolidine-4-carboxamide
CID 124562005
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120605466
3-[[4-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222924
3-benzoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 55509767
(4R)-3-butanoyl-N-(2-chloro-5-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 124505916
3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 129407602
(4S)-3-(cyclobutanecarbonyl)-N-[3-(methylcarbamoyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 95614265
3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (CID 119219604) is 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is CCCC(=O)N1CSCC1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The InChIKey is MLWCZNVNAWFKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-4-13(18)17-9-22-8-12(17)14(19)16-11-6-3-5-10(7-11)15(20)21/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid has a molecular weight of 322.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 119219604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).