1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H16Cl2N2O4S — CID 1347170

IUPAC1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2ccc(OC)c(C=C3C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1
InChIInChI=1S/C23H16Cl2N2O4S/c1-30-13-8-6-12-7-9-19(31-2)15(14(12)10-13)11-16-21(28)26-23(32)27(22(16)29)18-5-3-4-17(24)20(18)25/h3-11H,1-2H3,(H,26,28,32)
InChIKeyUMXFTHYYYFHCNU-UHFFFAOYSA-N
MW487.36 g/mol
LogP5.00
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1347170) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1347170
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC Name1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2ccc(OC)c(C=C3C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1
InChIInChI=1S/C23H16Cl2N2O4S/c1-30-13-8-6-12-7-9-19(31-2)15(14(12)10-13)11-16-21(28)26-23(32)27(22(16)29)18-5-3-4-17(24)20(18)25/h3-11H,1-2H3,(H,26,28,32)
InChIKeyUMXFTHYYYFHCNU-UHFFFAOYSA-N
XLogP5.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5E)-1-(3,4-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40988848
(5Z)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2190811
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259914
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2304825
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1417935
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126076575

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1347170) is 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc2ccc(OC)c(C=C3C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UMXFTHYYYFHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-30-13-8-6-12-7-9-19(31-2)15(14(12)10-13)11-16-21(28)26-23(32)27(22(16)29)18-5-3-4-17(24)20(18)25/h3-11H,1-2H3,(H,26,28,32).
What are the key properties of 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 487.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1347170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).