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

C14H15NO4S — CID 77006881

IUPAC3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H15NO4S/c1-9-15(12(8-20-9)14(18)19)13(17)7-4-10-2-5-11(16)6-3-10/h2-7,9,12,16H,8H2,1H3,(H,18,19)
InChIKeyIBEFORPIBDQZEN-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.78
Rot. Bonds3

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

3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006881) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006881
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H15NO4S/c1-9-15(12(8-20-9)14(18)19)13(17)7-4-10-2-5-11(16)6-3-10/h2-7,9,12,16H,8H2,1H3,(H,18,19)
InChIKeyIBEFORPIBDQZEN-UHFFFAOYSA-N
XLogP1.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
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-cyanophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006871
2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006803
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006863
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006905
3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791116
2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 77006564
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791430
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 77006881) is 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IBEFORPIBDQZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9-15(12(8-20-9)14(18)19)13(17)7-4-10-2-5-11(16)6-3-10/h2-7,9,12,16H,8H2,1H3,(H,18,19).
What are the key properties of 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).