(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H24ClN3O2S — CID 126023033

IUPAC(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C32H24ClN3O2S/c1-2-35-30(37)28(31(38)36(32(35)39)26-15-13-25(33)14-16-26)18-24-20-34(29-10-6-5-9-27(24)29)19-21-11-12-22-7-3-4-8-23(22)17-21/h3-18,20H,2,19H2,1H3/b28-18+
InChIKeyCOWMFJQHRXTNIX-MTDXEUNCSA-N
MW550.08 g/mol
LogP7.06
Rot. Bonds5

About (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126023033) has the molecular formula C32H24ClN3O2S and a molecular weight of 550.08 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126023033
Molecular FormulaC32H24ClN3O2S
Molecular Weight550.08 g/mol
Exact Mass549.13
IUPAC Name(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C32H24ClN3O2S/c1-2-35-30(37)28(31(38)36(32(35)39)26-15-13-25(33)14-16-26)18-24-20-34(29-10-6-5-9-27(24)29)19-21-11-12-22-7-3-4-8-23(22)17-21/h3-18,20H,2,19H2,1H3/b28-18+
InChIKeyCOWMFJQHRXTNIX-MTDXEUNCSA-N
XLogP7.06
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126208940
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126075333
1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3420783
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 3906017
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067954
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246585
1-(4-bromophenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3748121
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126023033) is (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(c2ccc(Cl)cc2)C1=S.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is COWMFJQHRXTNIX-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H24ClN3O2S/c1-2-35-30(37)28(31(38)36(32(35)39)26-15-13-25(33)14-16-26)18-24-20-34(29-10-6-5-9-27(24)29)19-21-11-12-22-7-3-4-8-23(22)17-21/h3-18,20H,2,19H2,1H3/b28-18+.
What are the key properties of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 550.08 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126023033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).