(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H17N5O6S3 — CID 126000285

About (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126000285) has the molecular formula C26H17N5O6S3 and a molecular weight of 591.65 g/mol. Its IUPAC name is (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126000285
• Molecular Formula: C26H17N5O6S3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.03
• IUPAC Name: (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1C
• InChI: InChI=1S/C26H17N5O6S3/c1-13-3-5-16(9-14(13)2)29-24(33)18(23(32)28-25(29)38)10-15-4-8-21(20(11-15)31(36)37)39-26-27-19-7-6-17(30(34)35)12-22(19)40-26/h3-12H,1-2H3,(H,28,32,38)/b18-10+
• InChIKey: WOWCKZSSPQCBGN-VCHYOVAHSA-N
• XLogP: 5.71
• TPSA: 148.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126000285) is (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1C.

What is the InChIKey of (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WOWCKZSSPQCBGN-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H17N5O6S3/c1-13-3-5-16(9-14(13)2)29-24(33)18(23(32)28-25(29)38)10-15-4-8-21(20(11-15)31(36)37)39-26-27-19-7-6-17(30(34)35)12-22(19)40-26/h3-12H,1-2H3,(H,28,32,38)/b18-10+.

What are the key properties of (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 591.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126000285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).