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

C21H17Cl2N3OS — CID 5431122

IUPAC(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)NC1=S
InChIInChI=1S/C21H17Cl2N3OS/c1-2-26-20(27)18(24-21(26)28)9-14-12-25(19-6-4-3-5-16(14)19)11-13-7-8-15(22)10-17(13)23/h3-10,12H,2,11H2,1H3,(H,24,28)/b18-9-
InChIKeyKYFNSMLFTNWGJN-NVMNQCDNSA-N
MW430.36 g/mol
LogP5.07
Rot. Bonds4

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

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5431122) has the molecular formula C21H17Cl2N3OS and a molecular weight of 430.36 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5431122
Molecular FormulaC21H17Cl2N3OS
Molecular Weight430.36 g/mol
Exact Mass429.05
IUPAC Name(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)NC1=S
InChIInChI=1S/C21H17Cl2N3OS/c1-2-26-20(27)18(24-21(26)28)9-14-12-25(19-6-4-3-5-16(14)19)11-13-7-8-15(22)10-17(13)23/h3-10,12H,2,11H2,1H3,(H,24,28)/b18-9-
InChIKeyKYFNSMLFTNWGJN-NVMNQCDNSA-N
XLogP5.07
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.07
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

5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 3906017
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872069
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126072838
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238763
(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714240
(5Z)-3-ethyl-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714089
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 44713929
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
(5Z)-3-(2,4-dichlorophenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335698
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5428348
4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765699

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 5431122) is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)NC1=S.
What is the InChIKey of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KYFNSMLFTNWGJN-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H17Cl2N3OS/c1-2-26-20(27)18(24-21(26)28)9-14-12-25(19-6-4-3-5-16(14)19)11-13-7-8-15(22)10-17(13)23/h3-10,12H,2,11H2,1H3,(H,24,28)/b18-9-.
What are the key properties of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 430.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5431122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).