2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C25H21Br2N3O3S2 — CID 102366945

About 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 102366945) has the molecular formula C25H21Br2N3O3S2 and a molecular weight of 635.40 g/mol. Its IUPAC name is 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 102366945
• Molecular Formula: C25H21Br2N3O3S2
• Molecular Weight: 635.40 g/mol
• Exact Mass: 632.94
• IUPAC Name: 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CSc2nc3ccc(/N=C/c4ccc(Br)cc4Br)cc3s2)cc1OC
• InChI: InChI=1S/C25H21Br2N3O3S2/c1-32-21-8-3-15(9-22(21)33-2)12-29-24(31)14-34-25-30-20-7-6-18(11-23(20)35-25)28-13-16-4-5-17(26)10-19(16)27/h3-11,13H,12,14H2,1-2H3,(H,29,31)/b28-13+
• InChIKey: NQOMDVUZIGDDRT-XODNFHPESA-N
• XLogP: 7.00
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.40
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 102366945) is 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3ccc(/N=C/c4ccc(Br)cc4Br)cc3s2)cc1OC.

What is the InChIKey of 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is NQOMDVUZIGDDRT-XODNFHPESA-N. The full InChI is InChI=1S/C25H21Br2N3O3S2/c1-32-21-8-3-15(9-22(21)33-2)12-29-24(31)14-34-25-30-20-7-6-18(11-23(20)35-25)28-13-16-4-5-17(26)10-19(16)27/h3-11,13H,12,14H2,1-2H3,(H,29,31)/b28-13+.

What are the key properties of 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 635.40 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 102366945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).