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

C18H18Cl2FN3OS2 — CID 41345638

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

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (PubChem CID 41345638) has the molecular formula C18H18Cl2FN3OS2 and a molecular weight of 446.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• PubChem CID: 41345638
• Molecular Formula: C18H18Cl2FN3OS2
• Molecular Weight: 446.40 g/mol
• Exact Mass: 445.03
• IUPAC Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C18H18Cl2FN3OS2/c1-3-23(4-2)8-9-24(17(25)11-10-14(19)27-16(11)20)18-22-15-12(21)6-5-7-13(15)26-18/h5-7,10H,3-4,8-9H2,1-2H3
• InChIKey: YJJBGQLZCIVZAZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	5.79
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-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide (CID 41345638) is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide.

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

The canonical SMILES for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2c(F)cccc2s1.

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

The InChIKey is YJJBGQLZCIVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3OS2/c1-3-23(4-2)8-9-24(17(25)11-10-14(19)27-16(11)20)18-22-15-12(21)6-5-7-13(15)26-18/h5-7,10H,3-4,8-9H2,1-2H3.

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

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide has a molecular weight of 446.40 g/mol, XLogP of 5.79, 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-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 41345638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).