2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C15H17NO3S — CID 77006803

IUPAC2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C=CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10-5-3-4-6-12(10)7-8-14(17)16-11(2)20-9-13(16)15(18)19/h3-8,11,13H,9H2,1-2H3,(H,18,19)
InChIKeyRYUYLDFWCVOAAW-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006803) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006803
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C=CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10-5-3-4-6-12(10)7-8-14(17)16-11(2)20-9-13(16)15(18)19/h3-8,11,13H,9H2,1-2H3,(H,18,19)
InChIKeyRYUYLDFWCVOAAW-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 77006803) is 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1C=CC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RYUYLDFWCVOAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-5-3-4-6-12(10)7-8-14(17)16-11(2)20-9-13(16)15(18)19/h3-8,11,13H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).