(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18N2O3S — CID 9488439

IUPAC(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H]1CCc2ccccc2N1C(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-6-9-15-4-2-3-5-17(15)23(13)20(25)16-10-7-14(8-11-16)12-18-19(24)22-21(26)27-18/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,24,26)/b18-12-/t13-/m0/s1
InChIKeyKNEZSCZDQLWAPH-CYUIRQCWSA-N
MW378.45 g/mol
LogP3.99
Rot. Bonds2

About (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 9488439) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID9488439
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H]1CCc2ccccc2N1C(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C21H18N2O3S/c1-13-6-9-15-4-2-3-5-17(15)23(13)20(25)16-10-7-14(8-11-16)12-18-19(24)22-21(26)27-18/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,24,26)/b18-12-/t13-/m0/s1
InChIKeyKNEZSCZDQLWAPH-CYUIRQCWSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(4-ethylphenyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112765959
[(2S,7S)-1-benzoyl-2,7-dimethyl-2,3,4,7,8,9-hexahydropyrido[2,3-g]quinolin-6-yl]-phenylmethanone
CID 7053300
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95898230
2-bromo-2-methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 116816888
[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 9488476
(4-aminooxan-4-yl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 115293471
(4-amino-5-methyl-1H-pyrazol-3-yl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 62081386
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207289
(3-bromo-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107517677
3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 17395940

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 9488439) is (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is C[C@H]1CCc2ccccc2N1C(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KNEZSCZDQLWAPH-CYUIRQCWSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-6-9-15-4-2-3-5-17(15)23(13)20(25)16-10-7-14(8-11-16)12-18-19(24)22-21(26)27-18/h2-5,7-8,10-13H,6,9H2,1H3,(H,22,24,26)/b18-12-/t13-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 9488439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).