(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C21H19NO2S — CID 18836957

IUPAC(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccccc1N1C(=O)S/C(=C\C(C)=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19NO2S/c1-3-17-11-7-8-12-18(17)22-20(23)19(25-21(22)24)14-15(2)13-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/b15-13+,19-14-
InChIKeyDQHPBEXLTXHDSN-FQHLDWHWSA-N
MW349.46 g/mol
LogP5.44
Rot. Bonds4

About (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18836957) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18836957
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccccc1N1C(=O)S/C(=C\C(C)=C\c2ccccc2)C1=O
InChIInChI=1S/C21H19NO2S/c1-3-17-11-7-8-12-18(17)22-20(23)19(25-21(22)24)14-15(2)13-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/b15-13+,19-14-
InChIKeyDQHPBEXLTXHDSN-FQHLDWHWSA-N
XLogP5.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1350390
3-(4-chlorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidine-2,4-dione
CID 2860879
(5Z)-3-[(2R)-butan-2-yl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 6595659
(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 34063905
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 6205032
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
(5Z)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1232834
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656
2-[4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861933
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
[(2R)-butan-2-yl] 2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218264

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 18836957) is (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is CCc1ccccc1N1C(=O)S/C(=C\C(C)=C\c2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DQHPBEXLTXHDSN-FQHLDWHWSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-3-17-11-7-8-12-18(17)22-20(23)19(25-21(22)24)14-15(2)13-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/b15-13+,19-14-.
What are the key properties of (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 349.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).