3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C26H19Cl2N3O4S — CID 5100365

About 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 5100365) has the molecular formula C26H19Cl2N3O4S and a molecular weight of 540.43 g/mol. Its IUPAC name is 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 5100365
• Molecular Formula: C26H19Cl2N3O4S
• Molecular Weight: 540.43 g/mol
• Exact Mass: 539.05
• IUPAC Name: 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1cc(C=C2N=C(c3ccccc3)N(c3nc4cc(Cl)c(Cl)cc4s3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H19Cl2N3O4S/c1-33-20-10-14(11-21(34-2)23(20)35-3)9-19-25(32)31(24(29-19)15-7-5-4-6-8-15)26-30-18-12-16(27)17(28)13-22(18)36-26/h4-13H,1-3H3
• InChIKey: QSNCFOZTSIXAOX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 73.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 5100365) is 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(C=C2N=C(c3ccccc3)N(c3nc4cc(Cl)c(Cl)cc4s3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is QSNCFOZTSIXAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O4S/c1-33-20-10-14(11-21(34-2)23(20)35-3)9-19-25(32)31(24(29-19)15-7-5-4-6-8-15)26-30-18-12-16(27)17(28)13-22(18)36-26/h4-13H,1-3H3.

What are the key properties of 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?

3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 540.43 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 5100365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).