(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C20H21N3OS — CID 6526979

IUPAC(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(C)n1C1CC1
InChIInChI=1S/C20H21N3OS/c1-13-11-15(14(2)22(13)17-9-10-17)12-18-19(24)23(20(25)21(18)3)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3/b18-12-
InChIKeyLSBQEJDNZBOXCE-PDGQHHTCSA-N
MW351.48 g/mol
LogP4.04
Rot. Bonds3

About (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6526979) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6526979
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(C)n1C1CC1
InChIInChI=1S/C20H21N3OS/c1-13-11-15(14(2)22(13)17-9-10-17)12-18-19(24)23(20(25)21(18)3)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3/b18-12-
InChIKeyLSBQEJDNZBOXCE-PDGQHHTCSA-N
XLogP4.04
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 6526979) is (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(C)n1C1CC1.
What is the InChIKey of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LSBQEJDNZBOXCE-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-11-15(14(2)22(13)17-9-10-17)12-18-19(24)23(20(25)21(18)3)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10H2,1-3H3/b18-12-.
What are the key properties of (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 351.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6526979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).