N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide

C29H23N3O2S — CID 43967347

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide (PubChem CID 43967347) has the molecular formula C29H23N3O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
• PubChem CID: 43967347
• Molecular Formula: C29H23N3O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)C3c4ccccc4Oc4ccccc43)nc2c1
• InChI: InChI=1S/C29H23N3O2S/c1-18-14-19(2)27-23(15-18)31-29(35-27)32(17-20-8-7-13-30-16-20)28(33)26-21-9-3-5-11-24(21)34-25-12-6-4-10-22(25)26/h3-16,26H,17H2,1-2H3
• InChIKey: MWYLILCOVDTPQM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide (CID 43967347) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)C3c4ccccc4Oc4ccccc43)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?

The InChIKey is MWYLILCOVDTPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S/c1-18-14-19(2)27-23(15-18)31-29(35-27)32(17-20-8-7-13-30-16-20)28(33)26-21-9-3-5-11-24(21)34-25-12-6-4-10-22(25)26/h3-16,26H,17H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43967347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).