N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

C22H21BrN4O3S2 — CID 43959508

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 43959508) has the molecular formula C22H21BrN4O3S2 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 43959508
• Molecular Formula: C22H21BrN4O3S2
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H21BrN4O3S2/c1-3-25(4-2)9-10-26(22-24-17-7-5-15(23)13-19(17)32-22)21(28)20-12-14-11-16(27(29)30)6-8-18(14)31-20/h5-8,11-13H,3-4,9-10H2,1-2H3
• InChIKey: JRHUTIQTFVMNCQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 43959508) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is JRHUTIQTFVMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S2/c1-3-25(4-2)9-10-26(22-24-17-7-5-15(23)13-19(17)32-22)21(28)20-12-14-11-16(27(29)30)6-8-18(14)31-20/h5-8,11-13H,3-4,9-10H2,1-2H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 533.47 g/mol, XLogP of 6.17, 8 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)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).