(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C24H23Cl2N3OS — CID 44714064

IUPAC(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C24H23Cl2N3OS/c1-4-15-7-6-8-19-17(11-21-23(30)29(5-2)24(31)27(21)3)14-28(22(15)19)13-16-9-10-18(25)12-20(16)26/h6-12,14H,4-5,13H2,1-3H3/b21-11-
InChIKeyVHTCWUPNKIZBQB-NHDPSOOVSA-N
MW472.44 g/mol
LogP5.98
Rot. Bonds5

About (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714064) has the molecular formula C24H23Cl2N3OS and a molecular weight of 472.44 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714064
Molecular FormulaC24H23Cl2N3OS
Molecular Weight472.44 g/mol
Exact Mass471.09
IUPAC Name(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C24H23Cl2N3OS/c1-4-15-7-6-8-19-17(11-21-23(30)29(5-2)24(31)27(21)3)14-28(22(15)19)13-16-9-10-18(25)12-20(16)26/h6-12,14H,4-5,13H2,1-3H3/b21-11-
InChIKeyVHTCWUPNKIZBQB-NHDPSOOVSA-N
XLogP5.98
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
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

(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714036
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714038
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126140241
N-cyclopentyl-2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714219
2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5431122
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126132706
1-[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]ethanone
CID 21380859
2-[(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126142744
(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126154621
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126139551

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 44714064) is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(Cc3ccc(Cl)cc3Cl)c12.
What is the InChIKey of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VHTCWUPNKIZBQB-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H23Cl2N3OS/c1-4-15-7-6-8-19-17(11-21-23(30)29(5-2)24(31)27(21)3)14-28(22(15)19)13-16-9-10-18(25)12-20(16)26/h6-12,14H,4-5,13H2,1-3H3/b21-11-.
What are the key properties of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 472.44 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).