(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H17ClN2O4S — CID 126110899

IUPAC(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)o2)cc1
InChIInChI=1S/C24H17ClN2O4S/c1-13-19(25)4-3-5-20(13)27-23(30)18(22(29)26-24(27)32)12-17-10-11-21(31-17)16-8-6-15(7-9-16)14(2)28/h3-12H,1-2H3,(H,26,29,32)/b18-12+
InChIKeyFVESJORQMVLXBQ-LDADJPATSA-N
MW464.93 g/mol
LogP4.94
Rot. Bonds4

About (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126110899) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126110899
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)o2)cc1
InChIInChI=1S/C24H17ClN2O4S/c1-13-19(25)4-3-5-20(13)27-23(30)18(22(29)26-24(27)32)12-17-10-11-21(31-17)16-8-6-15(7-9-16)14(2)28/h3-12H,1-2H3,(H,26,29,32)/b18-12+
InChIKeyFVESJORQMVLXBQ-LDADJPATSA-N
XLogP4.94
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.94
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

3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2188213
(4Z)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-one
CID 6282206
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236998
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126251722
4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 1280099
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024079
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106867
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148431
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126110899) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)o2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVESJORQMVLXBQ-LDADJPATSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-13-19(25)4-3-5-20(13)27-23(30)18(22(29)26-24(27)32)12-17-10-11-21(31-17)16-8-6-15(7-9-16)14(2)28/h3-12H,1-2H3,(H,26,29,32)/b18-12+.
What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 464.93 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126110899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).