2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide

C18H18Cl3N3OS2 — CID 43965570

About 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide

2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide (PubChem CID 43965570) has the molecular formula C18H18Cl3N3OS2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
• PubChem CID: 43965570
• Molecular Formula: C18H18Cl3N3OS2
• Molecular Weight: 462.86 g/mol
• Exact Mass: 461.00
• IUPAC Name: 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12
• InChI: InChI=1S/C18H18Cl3N3OS2/c1-10-7-11(19)8-13-15(10)22-18(26-13)24(6-4-5-23(2)3)17(25)12-9-14(20)27-16(12)21/h7-9H,4-6H2,1-3H3
• InChIKey: VIAFWPHPGAAGOA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.86
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide (CID 43965570) is 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.

What is the InChIKey of 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide?

The InChIKey is VIAFWPHPGAAGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3OS2/c1-10-7-11(19)8-13-15(10)22-18(26-13)24(6-4-5-23(2)3)17(25)12-9-14(20)27-16(12)21/h7-9H,4-6H2,1-3H3.

What are the key properties of 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide?

2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide has a molecular weight of 462.86 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide is sourced from PubChem (CID 43965570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).