propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate

C22H22ClNO3S — CID 3388333

IUPACpropyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)C=Cc1ccccc1
InChIInChI=1S/C22H22ClNO3S/c1-2-13-27-22(26)19-15-28-21(17-9-6-10-18(23)14-17)24(19)20(25)12-11-16-7-4-3-5-8-16/h3-12,14,19,21H,2,13,15H2,1H3
InChIKeyWCQIARRAOBTTAB-UHFFFAOYSA-N
MW415.94 g/mol
LogP4.95
Rot. Bonds6

About propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate

propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 3388333) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID3388333
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Namepropyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)C=Cc1ccccc1
InChIInChI=1S/C22H22ClNO3S/c1-2-13-27-22(26)19-15-28-21(17-9-6-10-18(23)14-17)24(19)20(25)12-11-16-7-4-3-5-8-16/h3-12,14,19,21H,2,13,15H2,1H3
InChIKeyWCQIARRAOBTTAB-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
propyl 2-(3,4-dichlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42729277
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate (CID 3388333) is propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate is CCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)C=Cc1ccccc1.
What is the InChIKey of propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is WCQIARRAOBTTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-2-13-27-22(26)19-15-28-21(17-9-6-10-18(23)14-17)24(19)20(25)12-11-16-7-4-3-5-8-16/h3-12,14,19,21H,2,13,15H2,1H3.
What are the key properties of propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate?
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 415.94 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3388333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).