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

C23H15Cl2N3O3S — CID 91504204

IUPAC5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C(=O)c2cccc(Cl)c2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H15Cl2N3O3S/c1-27-12-14(20(29)13-3-2-4-16(25)9-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-7-5-15(24)6-8-17/h2-12H,1H3,(H,26,30,32)
InChIKeyFMJMHLQLQJBJMS-UHFFFAOYSA-N
MW484.36 g/mol
LogP4.39
Rot. Bonds4

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

5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91504204) has the molecular formula C23H15Cl2N3O3S and a molecular weight of 484.36 g/mol. Its IUPAC name is 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91504204
Molecular FormulaC23H15Cl2N3O3S
Molecular Weight484.36 g/mol
Exact Mass483.02
IUPAC Name5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C(=O)c2cccc(Cl)c2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H15Cl2N3O3S/c1-27-12-14(20(29)13-3-2-4-16(25)9-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-7-5-15(24)6-8-17/h2-12H,1H3,(H,26,30,32)
InChIKeyFMJMHLQLQJBJMS-UHFFFAOYSA-N
XLogP4.39
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.39
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'}

Analyze 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-[[4-(4-fluorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90808218
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
1-(4-chlorophenyl)-5-[(2,5-dimethylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91502580
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-1-(4-chlorophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680429
3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 91425651
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91504204) is 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1cc(C(=O)c2cccc(Cl)c2)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FMJMHLQLQJBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3S/c1-27-12-14(20(29)13-3-2-4-16(25)9-13)10-18(27)11-19-21(30)26-23(32)28(22(19)31)17-7-5-15(24)6-8-17/h2-12H,1H3,(H,26,30,32).
What are the key properties of 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 484.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorobenzoyl)-1-methylpyrrol-2-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91504204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).