N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide

C27H27N3O3S — CID 43961666

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 43961666) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
• PubChem CID: 43961666
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
• SMILES: CCOc1ccc2nc(N(CCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)sc2c1
• InChI: InChI=1S/C27H27N3O3S/c1-4-32-18-13-14-21-24(17-18)34-27(28-21)30(16-15-29(2)3)26(31)25-19-9-5-7-11-22(19)33-23-12-8-6-10-20(23)25/h5-14,17,25H,4,15-16H2,1-3H3
• InChIKey: YKEKHNYKYBAZHM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (CID 43961666) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide is CCOc1ccc2nc(N(CCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)sc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?

The InChIKey is YKEKHNYKYBAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-32-18-13-14-21-24(17-18)34-27(28-21)30(16-15-29(2)3)26(31)25-19-9-5-7-11-22(19)33-23-12-8-6-10-20(23)25/h5-14,17,25H,4,15-16H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43961666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).