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

C15H14N2O3S — CID 77006871

IUPAC3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-17(13(9-21-10)15(19)20)14(18)7-6-11-2-4-12(8-16)5-3-11/h2-7,10,13H,9H2,1H3,(H,19,20)
InChIKeyOBXHBMQAQGWSIF-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.95
Rot. Bonds3

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

3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006871) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006871
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-10-17(13(9-21-10)15(19)20)14(18)7-6-11-2-4-12(8-16)5-3-11/h2-7,10,13H,9H2,1H3,(H,19,20)
InChIKeyOBXHBMQAQGWSIF-UHFFFAOYSA-N
XLogP1.95
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006881
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006863
2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006803
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006905
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792222
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 77006871) is 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OBXHBMQAQGWSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-17(13(9-21-10)15(19)20)14(18)7-6-11-2-4-12(8-16)5-3-11/h2-7,10,13H,9H2,1H3,(H,19,20).
What are the key properties of 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).