2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide

C20H21Cl2N3O3S2 — CID 29138009

About 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide

2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide (PubChem CID 29138009) has the molecular formula C20H21Cl2N3O3S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
• PubChem CID: 29138009
• Molecular Formula: C20H21Cl2N3O3S2
• Molecular Weight: 486.45 g/mol
• Exact Mass: 485.04
• IUPAC Name: 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
• SMILES: CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1
• InChI: InChI=1S/C20H21Cl2N3O3S2/c1-2-28-13-3-4-15-16(11-13)29-20(23-15)25(6-5-24-7-9-27-10-8-24)19(26)14-12-17(21)30-18(14)22/h3-4,11-12H,2,5-10H2,1H3
• InChIKey: KFHASNVSALTIQQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide (CID 29138009) is 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide is CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1.

What is the InChIKey of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide?

The InChIKey is KFHASNVSALTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S2/c1-2-28-13-3-4-15-16(11-13)29-20(23-15)25(6-5-24-7-9-27-10-8-24)19(26)14-12-17(21)30-18(14)22/h3-4,11-12H,2,5-10H2,1H3.

What are the key properties of 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide?

2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide is sourced from PubChem (CID 29138009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).