5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C18H10BrF2N3OS2 — CID 41056142

About 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 41056142) has the molecular formula C18H10BrF2N3OS2 and a molecular weight of 466.33 g/mol. Its IUPAC name is 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 41056142
• Molecular Formula: C18H10BrF2N3OS2
• Molecular Weight: 466.33 g/mol
• Exact Mass: 464.94
• IUPAC Name: 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• SMILES: O=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C18H10BrF2N3OS2/c19-15-5-4-13(26-15)17(25)24(9-11-3-1-2-6-22-11)18-23-16-12(21)7-10(20)8-14(16)27-18/h1-8H,9H2
• InChIKey: XEJKOPSSMSVALW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.33
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 41056142) is 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is O=C(c1ccc(Br)s1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The InChIKey is XEJKOPSSMSVALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF2N3OS2/c19-15-5-4-13(26-15)17(25)24(9-11-3-1-2-6-22-11)18-23-16-12(21)7-10(20)8-14(16)27-18/h1-8H,9H2.

What are the key properties of 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 41056142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).