3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C13H11Cl2NO3S — CID 43359550

IUPAC3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c14-9-3-8(4-10(15)5-9)1-2-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b2-1+
InChIKeyJAWHZVGIPGWYSS-OWOJBTEDSA-N
MW332.21 g/mol
LogP2.99
Rot. Bonds3

About 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359550) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359550
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c14-9-3-8(4-10(15)5-9)1-2-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b2-1+
InChIKeyJAWHZVGIPGWYSS-OWOJBTEDSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.99
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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Related Compounds

4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979510
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359473
3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359567
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
3-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359155
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609103
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359339
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
(4R)-3-(4-chloro-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28742100

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359550) is 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JAWHZVGIPGWYSS-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c14-9-3-8(4-10(15)5-9)1-2-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b2-1+.
What are the key properties of 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).