(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C17H17N3OS — CID 793193

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(/C=C3\NC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C17H17N3OS/c1-10-4-6-14(7-5-10)20-11(2)8-13(12(20)3)9-15-16(21)19-17(22)18-15/h4-9H,1-3H3,(H2,18,19,21,22)/b15-9-
InChIKeyZXTQQPAYZPJIKQ-DHDCSXOGSA-N
MW311.41 g/mol
LogP2.75
Rot. Bonds2

About (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 793193) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID793193
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(/C=C3\NC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C17H17N3OS/c1-10-4-6-14(7-5-10)20-11(2)8-13(12(20)3)9-15-16(21)19-17(22)18-15/h4-9H,1-3H3,(H2,18,19,21,22)/b15-9-
InChIKeyZXTQQPAYZPJIKQ-DHDCSXOGSA-N
XLogP2.75
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 793193) is (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(-n2c(C)cc(/C=C3\NC(=S)NC3=O)c2C)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZXTQQPAYZPJIKQ-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-4-6-14(7-5-10)20-11(2)8-13(12(20)3)9-15-16(21)19-17(22)18-15/h4-9H,1-3H3,(H2,18,19,21,22)/b15-9-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 793193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).