(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C28H24ClN3O2S — CID 126139388

IUPAC(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C28H24ClN3O2S/c1-30-26(27(33)32(28(30)35)22-14-12-21(29)13-15-22)18-20-19-31(25-11-6-5-10-24(20)25)16-7-17-34-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3/b26-18-
InChIKeyZJFJWHRSTUEAPL-ITYLOYPMSA-N
MW502.04 g/mol
LogP6.37
Rot. Bonds7

About (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126139388) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126139388
Molecular FormulaC28H24ClN3O2S
Molecular Weight502.04 g/mol
Exact Mass501.13
IUPAC Name(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C28H24ClN3O2S/c1-30-26(27(33)32(28(30)35)22-14-12-21(29)13-15-22)18-20-19-31(25-11-6-5-10-24(20)25)16-7-17-34-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3/b26-18-
InChIKeyZJFJWHRSTUEAPL-ITYLOYPMSA-N
XLogP6.37
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.37
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)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126140922
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126142393
2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714211
5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3850921
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126153127
(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126146506
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 3456664
(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131931
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126139388) is (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12.
What is the InChIKey of (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZJFJWHRSTUEAPL-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-30-26(27(33)32(28(30)35)22-14-12-21(29)13-15-22)18-20-19-31(25-11-6-5-10-24(20)25)16-7-17-34-23-8-3-2-4-9-23/h2-6,8-15,18-19H,7,16-17H2,1H3/b26-18-.
What are the key properties of (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 502.04 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126139388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).