N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H18N6O4S2 — CID 3186603

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 3186603) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
• PubChem CID: 3186603
• Molecular Formula: C18H18N6O4S2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.08
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
• SMILES: COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)sc2c1
• InChI: InChI=1S/C18H18N6O4S2/c1-22-13-14(23(2)18(27)24(3)15(13)26)21-17(22)29-8-12(25)20-16-19-10-6-5-9(28-4)7-11(10)30-16/h5-7H,8H2,1-4H3,(H,19,20,25)
• InChIKey: BJNRDFUZJFFTKP-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 3186603) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?

The InChIKey is BJNRDFUZJFFTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c1-22-13-14(23(2)18(27)24(3)15(13)26)21-17(22)29-8-12(25)20-16-19-10-6-5-9(28-4)7-11(10)30-16/h5-7H,8H2,1-4H3,(H,19,20,25).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 446.51 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 3186603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).