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

C20H13BrN4O3S2 — CID 44944825

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

4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44944825) has the molecular formula C20H13BrN4O3S2 and a molecular weight of 501.39 g/mol. Its IUPAC name is 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44944825
• Molecular Formula: C20H13BrN4O3S2
• Molecular Weight: 501.39 g/mol
• Exact Mass: 499.96
• IUPAC Name: 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C20H13BrN4O3S2/c1-12-2-8-16-17(10-12)30-20(23-16)24(19(26)13-3-5-14(21)6-4-13)22-11-15-7-9-18(29-15)25(27)28/h2-11H,1H3/b22-11+
• InChIKey: HKWDNCPVAAFJAH-SSDVNMTOSA-N
• XLogP: 6.02
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44944825) is 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(Br)cc3)sc2c1.

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

The InChIKey is HKWDNCPVAAFJAH-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13BrN4O3S2/c1-12-2-8-16-17(10-12)30-20(23-16)24(19(26)13-3-5-14(21)6-4-13)22-11-15-7-9-18(29-15)25(27)28/h2-11H,1H3/b22-11+.

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

4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 501.39 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).