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

C24H19ClN2O5S — CID 126101063

IUPAC(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C24H19ClN2O5S/c1-13-4-5-14(25)10-17(13)20-9-7-16(32-20)11-18-22(28)26-24(33)27(23(18)29)19-8-6-15(30-2)12-21(19)31-3/h4-12H,1-3H3,(H,26,28,33)/b18-11+
InChIKeyFMXPTUGBLGXODS-WOJGMQOQSA-N
MW482.95 g/mol
LogP4.76
Rot. Bonds5

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

(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126101063) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126101063
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC Name(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C24H19ClN2O5S/c1-13-4-5-14(25)10-17(13)20-9-7-16(32-20)11-18-22(28)26-24(33)27(23(18)29)19-8-6-15(30-2)12-21(19)31-3/h4-12H,1-3H3,(H,26,28,33)/b18-11+
InChIKeyFMXPTUGBLGXODS-WOJGMQOQSA-N
XLogP4.76
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2925386
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108905
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1004188
(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6505185
1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277738
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110612
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227516
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253247
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126101063) is (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4C)o3)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FMXPTUGBLGXODS-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-13-4-5-14(25)10-17(13)20-9-7-16(32-20)11-18-22(28)26-24(33)27(23(18)29)19-8-6-15(30-2)12-21(19)31-3/h4-12H,1-3H3,(H,26,28,33)/b18-11+.
What are the key properties of (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 482.95 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126101063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).