2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C20H20Cl3N3O2S — CID 43995034

About 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43995034) has the molecular formula C20H20Cl3N3O2S and a molecular weight of 472.83 g/mol. Its IUPAC name is 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43995034
• Molecular Formula: C20H20Cl3N3O2S
• Molecular Weight: 472.83 g/mol
• Exact Mass: 471.03
• IUPAC Name: 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cc(Cl)ccc3Cl)nc12
• InChI: InChI=1S/C20H20Cl3N3O2S/c1-25(2)9-4-10-26(19(27)13-11-12(21)5-6-14(13)22)20-24-17-16(28-3)8-7-15(23)18(17)29-20/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: IPEJUXGSJBTQKP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.83
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43995034) is 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cc(Cl)ccc3Cl)nc12.

What is the InChIKey of 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The InChIKey is IPEJUXGSJBTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O2S/c1-25(2)9-4-10-26(19(27)13-11-12(21)5-6-14(13)22)20-24-17-16(28-3)8-7-15(23)18(17)29-20/h5-8,11H,4,9-10H2,1-3H3.

What are the key properties of 2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 472.83 g/mol, XLogP of 5.86, 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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43995034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).