(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C29H27N3O2S — CID 44714405

IUPAC(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(OCCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1
InChIInChI=1S/C29H27N3O2S/c1-21-13-15-24(16-14-21)34-18-8-17-31-20-22(25-11-6-7-12-26(25)31)19-27-28(33)32(29(35)30(27)2)23-9-4-3-5-10-23/h3-7,9-16,19-20H,8,17-18H2,1-2H3/b27-19-
InChIKeyKAGQBGZCTLKJTK-DIBXZPPDSA-N
MW481.62 g/mol
LogP6.02
Rot. Bonds7

About (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714405) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714405
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC Name(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(OCCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1
InChIInChI=1S/C29H27N3O2S/c1-21-13-15-24(16-14-21)34-18-8-17-31-20-22(25-11-6-7-12-26(25)31)19-27-28(33)32(29(35)30(27)2)23-9-4-3-5-10-23/h3-7,9-16,19-20H,8,17-18H2,1-2H3/b27-19-
InChIKeyKAGQBGZCTLKJTK-DIBXZPPDSA-N
XLogP6.02
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139388
(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126142393
(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126140922
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143480
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126146506
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714332
1-methyl-5-(naphthalen-1-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 900277
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714060
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130748

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 44714405) is (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(OCCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1.
What is the InChIKey of (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KAGQBGZCTLKJTK-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-21-13-15-24(16-14-21)34-18-8-17-31-20-22(25-11-6-7-12-26(25)31)19-27-28(33)32(29(35)30(27)2)23-9-4-3-5-10-23/h3-7,9-16,19-20H,8,17-18H2,1-2H3/b27-19-.
What are the key properties of (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).