(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C17H23N3OS — CID 126138577

IUPAC(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)NC1=S
InChIInChI=1S/C17H23N3OS/c1-4-19-16(21)15(18-17(19)22)10-13-9-11(2)20(12(13)3)14-7-5-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,18,22)/b15-10-
InChIKeyZEBRBEYOTOLWKE-GDNBJRDFSA-N
MW317.46 g/mol
LogP3.30
Rot. Bonds3

About (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126138577) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126138577
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)NC1=S
InChIInChI=1S/C17H23N3OS/c1-4-19-16(21)15(18-17(19)22)10-13-9-11(2)20(12(13)3)14-7-5-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,18,22)/b15-10-
InChIKeyZEBRBEYOTOLWKE-GDNBJRDFSA-N
XLogP3.30
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
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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Related Compounds

3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
(5Z)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5453121
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1307175
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2263663
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 968883
(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one
CID 2332670
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 900430
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126149304
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126138577) is (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)NC1=S.
What is the InChIKey of (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZEBRBEYOTOLWKE-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-4-19-16(21)15(18-17(19)22)10-13-9-11(2)20(12(13)3)14-7-5-6-8-14/h9-10,14H,4-8H2,1-3H3,(H,18,22)/b15-10-.
What are the key properties of (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126138577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).