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

C27H19ClN4O4S — CID 126240851

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126240851) has the molecular formula C27H19ClN4O4S and a molecular weight of 530.99 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126240851
• Molecular Formula: C27H19ClN4O4S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.08
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C27H19ClN4O4S/c1-16-9-10-19(13-23(16)28)31-26(34)22(25(33)29-27(31)37)12-18-15-30(24-8-3-2-7-21(18)24)14-17-5-4-6-20(11-17)32(35)36/h2-13,15H,14H2,1H3,(H,29,33,37)/b22-12+
• InChIKey: OPSSNRSYEDNFGB-WSDLNYQXSA-N
• XLogP: 5.39
• TPSA: 97.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126240851) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4cccc([N+](=O)[O-])c4)c4ccccc34)C(=O)NC2=S)cc1Cl.

What is the InChIKey of (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is OPSSNRSYEDNFGB-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H19ClN4O4S/c1-16-9-10-19(13-23(16)28)31-26(34)22(25(33)29-27(31)37)12-18-15-30(24-8-3-2-7-21(18)24)14-17-5-4-6-20(11-17)32(35)36/h2-13,15H,14H2,1H3,(H,29,33,37)/b22-12+.

What are the key properties of (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 530.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).