N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

C23H21N3O2S2 — CID 18577407

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 18577407) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 18577407
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3SC)nc12
• InChI: InChI=1S/C23H21N3O2S2/c1-15-11-12-18(28-2)20-21(15)30-23(25-20)26(14-16-8-6-7-13-24-16)22(27)17-9-4-5-10-19(17)29-3/h4-13H,14H2,1-3H3
• InChIKey: QPSFDGZBERYKOU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 18577407) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccccc3SC)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is QPSFDGZBERYKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15-11-12-18(28-2)20-21(15)30-23(25-20)26(14-16-8-6-7-13-24-16)22(27)17-9-4-5-10-19(17)29-3/h4-13H,14H2,1-3H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 435.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 18577407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).