5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid

C16H20N2O4S — CID 119255305

IUPAC5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCCCC(=O)N1CSCC1C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O4S/c1-3-4-14(19)18-9-23-8-13(18)15(20)17-11-6-5-10(2)12(7-11)16(21)22/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDGRJUCOPDIAJNL-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.33
Rot. Bonds5

About 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid

5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 119255305) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
PubChem CID119255305
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCCCC(=O)N1CSCC1C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O4S/c1-3-4-14(19)18-9-23-8-13(18)15(20)17-11-6-5-10(2)12(7-11)16(21)22/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDGRJUCOPDIAJNL-UHFFFAOYSA-N
XLogP2.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(3-pentanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119255264
3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119219604
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
(4R)-N-(5-acetamido-2-methylphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 95568340
(4S)-N-(3,4-dimethylphenyl)-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 95158596
3-[[4-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222924
(4R)-3-butanoyl-N-(2-chloro-5-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 124505916
3-butanoyl-N-(6-methyl-1H-indazol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 155949921
N-(3,4-dimethylphenyl)-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 24715030
7-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]heptanoic acid
CID 119227531
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-butanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120605466
3-benzoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 55509767

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid (CID 119255305) is 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid is CCCC(=O)N1CSCC1C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is DGRJUCOPDIAJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-4-14(19)18-9-23-8-13(18)15(20)17-11-6-5-10(2)12(7-11)16(21)22/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid?
5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 119255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).