3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C14H17NO3S — CID 24693101

IUPAC3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-9(2)10-3-5-11(6-4-10)13(16)15-8-19-7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyJMGFWCWEGOKMTR-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.41
Rot. Bonds3

About 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 24693101) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID24693101
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-9(2)10-3-5-11(6-4-10)13(16)15-8-19-7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyJMGFWCWEGOKMTR-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
3-[4-(trifluoromethylsulfanyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359320
(4R)-3-(2,3,4,5,6-pentamethylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143747
(4R)-3-benzoyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 3077631
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
3-(3,4,5-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63184099
3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 13375478
(4S)-3-[4-chloro-3-(4-chlorophenyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 11639536

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 24693101) is 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)c1ccc(C(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JMGFWCWEGOKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)10-3-5-11(6-4-10)13(16)15-8-19-7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 24693101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).