5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20N2O2S2 — CID 3501519

IUPAC5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=CC=CN3CCCc4ccccc43)SC2=S)cc1
InChIInChI=1S/C22H20N2O2S2/c1-26-18-12-10-17(11-13-18)24-21(25)20(28-22(24)27)9-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,5-6,8-13,15H,4,7,14H2,1H3
InChIKeyIRHVYAOHILGLBI-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.91
Rot. Bonds4

About 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3501519) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3501519
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=CC=CN3CCCc4ccccc43)SC2=S)cc1
InChIInChI=1S/C22H20N2O2S2/c1-26-18-12-10-17(11-13-18)24-21(25)20(28-22(24)27)9-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,5-6,8-13,15H,4,7,14H2,1H3
InChIKeyIRHVYAOHILGLBI-UHFFFAOYSA-N
XLogP4.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(Z)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252865
(5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6535048
5-[3-(furan-2-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753735
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650244
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2287012
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(5Z)-3-(4-methoxyphenyl)-5-[2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6274587

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3501519) is 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=CC=CN3CCCc4ccccc43)SC2=S)cc1.
What is the InChIKey of 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IRHVYAOHILGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-26-18-12-10-17(11-13-18)24-21(25)20(28-22(24)27)9-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,5-6,8-13,15H,4,7,14H2,1H3.
What are the key properties of 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).