(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C22H21N3OS — CID 44714137

IUPAC(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C22H21N3OS/c1-4-24-13-16(18-7-5-6-8-20(18)24)12-19-21(26)25(22(27)23-19)17-10-9-14(2)15(3)11-17/h5-13H,4H2,1-3H3,(H,23,27)/b19-12-
InChIKeyCKWRAYNQAUJVHV-UNOMPAQXSA-N
MW375.50 g/mol
LogP4.54
Rot. Bonds3

About (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714137) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714137
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C22H21N3OS/c1-4-24-13-16(18-7-5-6-8-20(18)24)12-19-21(26)25(22(27)23-19)17-10-9-14(2)15(3)11-17/h5-13H,4H2,1-3H3,(H,23,27)/b19-12-
InChIKeyCKWRAYNQAUJVHV-UNOMPAQXSA-N
XLogP4.54
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 44714048
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714159
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714065
(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 162786971
5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione
CID 1318749
5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020242
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020243
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4605919
(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139865
(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 5429451

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714137) is (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CKWRAYNQAUJVHV-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-4-24-13-16(18-7-5-6-8-20(18)24)12-19-21(26)25(22(27)23-19)17-10-9-14(2)15(3)11-17/h5-13H,4H2,1-3H3,(H,23,27)/b19-12-.
What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 375.50 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).