3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C14H12N2O4S — CID 43359339

IUPAC3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C14H12N2O4S/c17-13(16-8-21-7-10(16)14(18)19)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2,(H,18,19)/b6-5+
InChIKeyGIWQGWSFGAZFGQ-AATRIKPKSA-N
MW304.33 g/mol
LogP1.83
Rot. Bonds3

About 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359339) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359339
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C14H12N2O4S/c17-13(16-8-21-7-10(16)14(18)19)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2,(H,18,19)/b6-5+
InChIKeyGIWQGWSFGAZFGQ-AATRIKPKSA-N
XLogP1.83
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359155
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 51233474
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
CID 33309701
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
3-(2-oxochromene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43097182
1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359473
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074080
3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 126805749
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359339) is 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GIWQGWSFGAZFGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-13(16-8-21-7-10(16)14(18)19)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2,(H,18,19)/b6-5+.
What are the key properties of 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).