N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide

C29H23N3O4S — CID 43986913

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (PubChem CID 43986913) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
• PubChem CID: 43986913
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)C3c4ccccc4Oc4ccccc43)nc12
• InChI: InChI=1S/C29H23N3O4S/c1-34-23-14-15-24(35-2)27-26(23)31-29(37-27)32(17-18-9-7-8-16-30-18)28(33)25-19-10-3-5-12-21(19)36-22-13-6-4-11-20(22)25/h3-16,25H,17H2,1-2H3
• InChIKey: DCYSGUSUTVUPHX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (CID 43986913) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)C3c4ccccc4Oc4ccccc43)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?

The InChIKey is DCYSGUSUTVUPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-34-23-14-15-24(35-2)27-26(23)31-29(37-27)32(17-18-9-7-8-16-30-18)28(33)25-19-10-3-5-12-21(19)36-22-13-6-4-11-20(22)25/h3-16,25H,17H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43986913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).