(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H19ClN2O2S2 — CID 126150464

IUPAC(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)NC2=S)c1C
InChIInChI=1S/C25H19ClN2O2S2/c1-15-6-5-8-21(16(15)2)28-24(30)20(23(29)27-25(28)31)14-17-7-3-4-9-22(17)32-19-12-10-18(26)11-13-19/h3-14H,1-2H3,(H,27,29,31)/b20-14-
InChIKeyNKUDPQCZBRJQCR-ZHZULCJRSA-N
MW479.03 g/mol
LogP5.94
Rot. Bonds4

About (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126150464) has the molecular formula C25H19ClN2O2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126150464
Molecular FormulaC25H19ClN2O2S2
Molecular Weight479.03 g/mol
Exact Mass478.06
IUPAC Name(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)NC2=S)c1C
InChIInChI=1S/C25H19ClN2O2S2/c1-15-6-5-8-21(16(15)2)28-24(30)20(23(29)27-25(28)31)14-17-7-3-4-9-22(17)32-19-12-10-18(26)11-13-19/h3-14H,1-2H3,(H,27,29,31)/b20-14-
InChIKeyNKUDPQCZBRJQCR-ZHZULCJRSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 55.94
H-Bond Donors ≤ 51
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

(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126109684
3-[5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3943874
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016018
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853565
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126130144
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245897
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854988

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126150464) is (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)NC2=S)c1C.
What is the InChIKey of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NKUDPQCZBRJQCR-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H19ClN2O2S2/c1-15-6-5-8-21(16(15)2)28-24(30)20(23(29)27-25(28)31)14-17-7-3-4-9-22(17)32-19-12-10-18(26)11-13-19/h3-14H,1-2H3,(H,27,29,31)/b20-14-.
What are the key properties of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.03 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126150464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).