N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C22H13BrN4O3S2 — CID 44941940

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 44941940) has the molecular formula C22H13BrN4O3S2 and a molecular weight of 525.41 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
• PubChem CID: 44941940
• Molecular Formula: C22H13BrN4O3S2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 523.96
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
• SMILES: O=C1c2ccccc2C(=O)N1CC(=O)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H13BrN4O3S2/c23-13-7-8-17-18(10-13)32-22(25-17)27(24-11-14-4-3-9-31-14)19(28)12-26-20(29)15-5-1-2-6-16(15)21(26)30/h1-11H,12H2/b24-11+
• InChIKey: PKDCPWSGURALAE-BHGWPJFGSA-N
• XLogP: 4.78
• TPSA: 82.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 44941940) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is O=C1c2ccccc2C(=O)N1CC(=O)N(/N=C/c1cccs1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?

The InChIKey is PKDCPWSGURALAE-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H13BrN4O3S2/c23-13-7-8-17-18(10-13)32-22(25-17)27(24-11-14-4-3-9-31-14)19(28)12-26-20(29)15-5-1-2-6-16(15)21(26)30/h1-11H,12H2/b24-11+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 525.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 44941940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).