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

C23H16BrClN2O3S — CID 126239689

IUPAC(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(C)c(Cl)c4)C3=O)o2)c(Br)c1
InChIInChI=1S/C23H16BrClN2O3S/c1-12-3-7-16(18(24)9-12)20-8-6-15(30-20)11-17-21(28)26-23(31)27(22(17)29)14-5-4-13(2)19(25)10-14/h3-11H,1-2H3,(H,26,28,31)/b17-11-
InChIKeySOPLOZSOOHWONE-BOPFTXTBSA-N
MW515.82 g/mol
LogP5.81
Rot. Bonds3

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

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126239689) has the molecular formula C23H16BrClN2O3S and a molecular weight of 515.82 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126239689
Molecular FormulaC23H16BrClN2O3S
Molecular Weight515.82 g/mol
Exact Mass513.98
IUPAC Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(C)c(Cl)c4)C3=O)o2)c(Br)c1
InChIInChI=1S/C23H16BrClN2O3S/c1-12-3-7-16(18(24)9-12)20-8-6-15(30-20)11-17-21(28)26-23(31)27(22(17)29)14-5-4-13(2)19(25)10-14/h3-11H,1-2H3,(H,26,28,31)/b17-11-
InChIKeySOPLOZSOOHWONE-BOPFTXTBSA-N
XLogP5.81
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 55.81
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-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243403
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114690
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126230060
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50872672
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121450
(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
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236772
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4002961
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148188
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240045
(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126232020
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126239689) is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(C)c(Cl)c4)C3=O)o2)c(Br)c1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SOPLOZSOOHWONE-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H16BrClN2O3S/c1-12-3-7-16(18(24)9-12)20-8-6-15(30-20)11-17-21(28)26-23(31)27(22(17)29)14-5-4-13(2)19(25)10-14/h3-11H,1-2H3,(H,26,28,31)/b17-11-.
What are the key properties of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 515.82 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126239689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).