5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

C18H19BrClF2N3OS2 — CID 44927327

About 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44927327) has the molecular formula C18H19BrClF2N3OS2 and a molecular weight of 510.86 g/mol. Its IUPAC name is 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• PubChem CID: 44927327
• Molecular Formula: C18H19BrClF2N3OS2
• Molecular Weight: 510.86 g/mol
• Exact Mass: 508.98
• IUPAC Name: 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cc(F)cc2s1.Cl
• InChI: InChI=1S/C18H18BrF2N3OS2.ClH/c1-3-23(4-2)7-8-24(17(25)13-5-6-15(19)26-13)18-22-16-12(21)9-11(20)10-14(16)27-18;/h5-6,9-10H,3-4,7-8H2,1-2H3;1H
• InChIKey: VQUSOSYLVJOTGX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.86
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The IUPAC name of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44927327) is 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2c(F)cc(F)cc2s1.Cl.

What is the InChIKey of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The InChIKey is VQUSOSYLVJOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3OS2.ClH/c1-3-23(4-2)7-8-24(17(25)13-5-6-15(19)26-13)18-22-16-12(21)9-11(20)10-14(16)27-18;/h5-6,9-10H,3-4,7-8H2,1-2H3;1H.

What are the key properties of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 510.86 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44927327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).