(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H18N4O2S — CID 1227121

IUPAC(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2cc(/C=C3/NC(=S)NC3=O)c(N3CCOCC3)nc2c1
InChIInChI=1S/C18H18N4O2S/c1-11-2-3-12-9-13(10-15-17(23)21-18(25)20-15)16(19-14(12)8-11)22-4-6-24-7-5-22/h2-3,8-10H,4-7H2,1H3,(H2,20,21,23,25)/b15-10+
InChIKeyDATYIIRNLBPVBF-XNTDXEJSSA-N
MW354.44 g/mol
LogP1.73
Rot. Bonds2

About (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 1227121) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID1227121
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2cc(/C=C3/NC(=S)NC3=O)c(N3CCOCC3)nc2c1
InChIInChI=1S/C18H18N4O2S/c1-11-2-3-12-9-13(10-15-17(23)21-18(25)20-15)16(19-14(12)8-11)22-4-6-24-7-5-22/h2-3,8-10H,4-7H2,1H3,(H2,20,21,23,25)/b15-10+
InChIKeyDATYIIRNLBPVBF-XNTDXEJSSA-N
XLogP1.73
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

3-[(2-amino-3-methylquinolin-7-yl)methyl]-N-methyl-2-oxo-N-phenyl-1,3-oxazole-4-carboxamide
CID 168269901
N-[4-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-3-p-tolyl-acrylamide
CID 11516903
(5Z)-5-{[2-(piperidin-1-yl)quinolin-3-yl]methylidene}-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1420281
N-(3-ethoxypropyl)-N'-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 4564327
3-(2-Methoxyethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 5086192
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]morpholine-4-carbothioamide
CID 5174302
(E)-2-cyano-N-(4-ethylphenyl)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 5688097
N-(3-methylbutyl)-N'-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
CID 6621850
N-(3-ethoxypropyl)-N'-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
N-(2-methoxyethyl)-N'-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
4-Benzyl-N-(4-methyl-2-morpholino-6-quinolyl)tetrahydro-1(2H)-pyrazinecarbothioamide
CID 16194248
3-methyl-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 16194255

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 1227121) is (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc2cc(/C=C3/NC(=S)NC3=O)c(N3CCOCC3)nc2c1.
What is the InChIKey of (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DATYIIRNLBPVBF-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-2-3-12-9-13(10-15-17(23)21-18(25)20-15)16(19-14(12)8-11)22-4-6-24-7-5-22/h2-3,8-10H,4-7H2,1H3,(H2,20,21,23,25)/b15-10+.
What are the key properties of (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1227121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).