3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C28H25N5O2S — CID 2420921

About 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2420921) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 2420921
• Molecular Formula: C28H25N5O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.17
• IUPAC Name: 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCn2nnc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H25N5O2S/c1-18(2)21-12-10-20(11-13-21)16-25-27(35)33(22-14-8-19(3)9-15-22)28(29-25)36-17-32-26(34)23-6-4-5-7-24(23)30-31-32/h4-16,18H,17H2,1-3H3/b25-16+
• InChIKey: UYTYJAAIKYDTOW-PCLIKHOPSA-N
• XLogP: 5.36
• TPSA: 80.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2420921) is 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCn2nnc3ccccc3c2=O)cc1.

What is the InChIKey of 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The InChIKey is UYTYJAAIKYDTOW-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-18(2)21-12-10-20(11-13-21)16-25-27(35)33(22-14-8-19(3)9-15-22)28(29-25)36-17-32-26(34)23-6-4-5-7-24(23)30-31-32/h4-16,18H,17H2,1-3H3/b25-16+.

What are the key properties of 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 495.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).