(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C30H27ClFN3O2S — CID 126132706

About (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126132706) has the molecular formula C30H27ClFN3O2S and a molecular weight of 548.08 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126132706
• Molecular Formula: C30H27ClFN3O2S
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.15
• IUPAC Name: (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4c(F)cccc4Cl)c4c(CC)cccc34)N(C)C2=S)cc1
• InChI: InChI=1S/C30H27ClFN3O2S/c1-4-19-8-6-9-23-20(17-34(28(19)23)18-24-25(31)10-7-11-26(24)32)16-27-29(36)35(30(38)33(27)3)21-12-14-22(15-13-21)37-5-2/h6-17H,4-5,18H2,1-3H3/b27-16-
• InChIKey: OQTGHPUUOYZBFP-YUMHPJSZSA-N
• XLogP: 7.05
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126132706) is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4c(F)cccc4Cl)c4c(CC)cccc34)N(C)C2=S)cc1.

What is the InChIKey of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is OQTGHPUUOYZBFP-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H27ClFN3O2S/c1-4-19-8-6-9-23-20(17-34(28(19)23)18-24-25(31)10-7-11-26(24)32)16-27-29(36)35(30(38)33(27)3)21-12-14-22(15-13-21)37-5-2/h6-17H,4-5,18H2,1-3H3/b27-16-.

What are the key properties of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 548.08 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126132706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).