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

C18H17Cl2F2N3OS2 — CID 43960407

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

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 43960407) has the molecular formula C18H17Cl2F2N3OS2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• PubChem CID: 43960407
• Molecular Formula: C18H17Cl2F2N3OS2
• Molecular Weight: 464.39 g/mol
• Exact Mass: 463.02
• IUPAC Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C18H17Cl2F2N3OS2/c1-3-24(4-2)5-6-25(17(26)11-9-14(19)28-16(11)20)18-23-15-12(22)7-10(21)8-13(15)27-18/h7-9H,3-6H2,1-2H3
• InChIKey: YHEVKYQDGXAQSO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.39
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 43960407) is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

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

The canonical SMILES for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is YHEVKYQDGXAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3OS2/c1-3-24(4-2)5-6-25(17(26)11-9-14(19)28-16(11)20)18-23-15-12(22)7-10(21)8-13(15)27-18/h7-9H,3-6H2,1-2H3.

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

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 464.39 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 43960407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).