(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C19H17NO2S — CID 34063905

IUPAC(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=C/c1ccccc1)/C=C1\SC(=O)N(C2=CCCC=C2)C1=O
InChIInChI=1S/C19H17NO2S/c1-14(12-15-8-4-2-5-9-15)13-17-18(21)20(19(22)23-17)16-10-6-3-7-11-16/h2,4-6,8-13H,3,7H2,1H3/b14-12-,17-13-
InChIKeyIYEIRUBVTPLPMQ-PNKQLNASSA-N
MW323.42 g/mol
LogP4.90
Rot. Bonds3

About (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 34063905) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID34063905
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(=C/c1ccccc1)/C=C1\SC(=O)N(C2=CCCC=C2)C1=O
InChIInChI=1S/C19H17NO2S/c1-14(12-15-8-4-2-5-9-15)13-17-18(21)20(19(22)23-17)16-10-6-3-7-11-16/h2,4-6,8-13H,3,7H2,1H3/b14-12-,17-13-
InChIKeyIYEIRUBVTPLPMQ-PNKQLNASSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.90
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
(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836957
3-(4-chlorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidine-2,4-dione
CID 2860879
3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 6205032
(5Z)-3-[(2R)-butan-2-yl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 6595659
(5Z)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1232834
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656
[(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
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 34063905) is (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is CC(=C/c1ccccc1)/C=C1\SC(=O)N(C2=CCCC=C2)C1=O.
What is the InChIKey of (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IYEIRUBVTPLPMQ-PNKQLNASSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-14(12-15-8-4-2-5-9-15)13-17-18(21)20(19(22)23-17)16-10-6-3-7-11-16/h2,4-6,8-13H,3,7H2,1H3/b14-12-,17-13-.
What are the key properties of (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 323.42 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 34063905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).