(5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one

C35H27N11OS2 — CID 6516609

About (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one

(5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one (PubChem CID 6516609) has the molecular formula C35H27N11OS2 and a molecular weight of 681.81 g/mol. Its IUPAC name is (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
• PubChem CID: 6516609
• Molecular Formula: C35H27N11OS2
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.18
• IUPAC Name: (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
• SMILES: CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(Nc3nc(Nc4nc5ccccc5s4)nc(Nc4nc5ccccc5s4)n3)C2=O)cc1
• InChI: InChI=1S/C35H27N11OS2/c1-45(2)23-18-16-21(17-19-23)20-26-30(47)46(29(36-26)22-10-4-3-5-11-22)44-33-40-31(42-34-37-24-12-6-8-14-27(24)48-34)39-32(41-33)43-35-38-25-13-7-9-15-28(25)49-35/h3-20H,1-2H3,(H3,37,38,39,40,41,42,43,44)/b26-20+
• InChIKey: MRAUPFJCCQODCU-LHLOQNFPSA-N
• XLogP: 7.30
• TPSA: 136.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one?

The IUPAC name of (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one (CID 6516609) is (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one.

What is the SMILES notation for (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one?

The canonical SMILES for (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one is CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(Nc3nc(Nc4nc5ccccc5s4)nc(Nc4nc5ccccc5s4)n3)C2=O)cc1.

What is the InChIKey of (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one?

The InChIKey is MRAUPFJCCQODCU-LHLOQNFPSA-N. The full InChI is InChI=1S/C35H27N11OS2/c1-45(2)23-18-16-21(17-19-23)20-26-30(47)46(29(36-26)22-10-4-3-5-11-22)44-33-40-31(42-34-37-24-12-6-8-14-27(24)48-34)39-32(41-33)43-35-38-25-13-7-9-15-28(25)49-35/h3-20H,1-2H3,(H3,37,38,39,40,41,42,43,44)/b26-20+.

What are the key properties of (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one?

(5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one has a molecular weight of 681.81 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 6516609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).