(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N2O2S2 — CID 6207289

IUPAC(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)N3CCCc4ccccc43)cc2)SC1=S
InChIInChI=1S/C21H18N2O2S2/c1-22-20(25)18(27-21(22)26)13-14-8-10-16(11-9-14)19(24)23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11,13H,4,6,12H2,1H3/b18-13+
InChIKeyQEEXLEPVGZUDTL-QGOAFFKASA-N
MW394.52 g/mol
LogP4.11
Rot. Bonds2

About (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6207289) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6207289
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)N3CCCc4ccccc43)cc2)SC1=S
InChIInChI=1S/C21H18N2O2S2/c1-22-20(25)18(27-21(22)26)13-14-8-10-16(11-9-14)19(24)23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11,13H,4,6,12H2,1H3/b18-13+
InChIKeyQEEXLEPVGZUDTL-QGOAFFKASA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4089327
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915
3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 4762852
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762820
4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 6207237
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6207289) is (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccc(C(=O)N3CCCc4ccccc43)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QEEXLEPVGZUDTL-QGOAFFKASA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-22-20(25)18(27-21(22)26)13-14-8-10-16(11-9-14)19(24)23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11,13H,4,6,12H2,1H3/b18-13+.
What are the key properties of (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6207289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).