5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H17ClN2O3S — CID 1097190

IUPAC5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C27H17ClN2O3S/c28-23-14-8-7-13-21(23)24-16-15-20(33-24)17-22-25(31)29(18-9-3-1-4-10-18)27(34)30(26(22)32)19-11-5-2-6-12-19/h1-17H
InChIKeyVYOVRRCJRWUYJJ-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.35
Rot. Bonds4

About 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1097190) has the molecular formula C27H17ClN2O3S and a molecular weight of 484.96 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1097190
Molecular FormulaC27H17ClN2O3S
Molecular Weight484.96 g/mol
Exact Mass484.06
IUPAC Name5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C27H17ClN2O3S/c28-23-14-8-7-13-21(23)24-16-15-20(33-24)17-22-25(31)29(18-9-3-1-4-10-18)27(34)30(26(22)32)19-11-5-2-6-12-19/h1-17H
InChIKeyVYOVRRCJRWUYJJ-UHFFFAOYSA-N
XLogP6.35
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1097190) is 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.
What is the InChIKey of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VYOVRRCJRWUYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN2O3S/c28-23-14-8-7-13-21(23)24-16-15-20(33-24)17-22-25(31)29(18-9-3-1-4-10-18)27(34)30(26(22)32)19-11-5-2-6-12-19/h1-17H.
What are the key properties of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 484.96 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1097190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).