N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C30H33BrN4O6S2 — CID 44941727

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44941727) has the molecular formula C30H33BrN4O6S2 and a molecular weight of 689.65 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44941727
• Molecular Formula: C30H33BrN4O6S2
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.10
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C30H33BrN4O6S2/c1-6-14-34(15-7-2)43(37,38)23-11-8-21(9-12-23)29(36)35(30-33-24-13-10-22(31)18-27(24)42-30)32-19-20-16-25(39-3)28(41-5)26(17-20)40-4/h8-13,16-19H,6-7,14-15H2,1-5H3/b32-19+
• InChIKey: ZEGWHTPAJZCWCH-BIZUNTBRSA-N
• XLogP: 6.58
• TPSA: 110.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44941727) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The InChIKey is ZEGWHTPAJZCWCH-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H33BrN4O6S2/c1-6-14-34(15-7-2)43(37,38)23-11-8-21(9-12-23)29(36)35(30-33-24-13-10-22(31)18-27(24)42-30)32-19-20-16-25(39-3)28(41-5)26(17-20)40-4/h8-13,16-19H,6-7,14-15H2,1-5H3/b32-19+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 689.65 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).