3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one

C29H20N2O3S2 — CID 11027598

About 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one

3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one (PubChem CID 11027598) has the molecular formula C29H20N2O3S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
• PubChem CID: 11027598
• Molecular Formula: C29H20N2O3S2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.09
• IUPAC Name: 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
• SMILES: O=C(c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)sc(=O)n2Cc1ccccc1
• InChI: InChI=1S/C29H20N2O3S2/c32-27(21-11-13-23-25(15-21)35-28(33)30(23)17-19-7-3-1-4-8-19)22-12-14-24-26(16-22)36-29(34)31(24)18-20-9-5-2-6-10-20/h1-16H,17-18H2
• InChIKey: ZFXBUIGIXHEVRF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 61.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one?

The IUPAC name of 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one (CID 11027598) is 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one.

What is the SMILES notation for 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one?

The canonical SMILES for 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one is O=C(c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc2c(c1)sc(=O)n2Cc1ccccc1.

What is the InChIKey of 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one?

The InChIKey is ZFXBUIGIXHEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3S2/c32-27(21-11-13-23-25(15-21)35-28(33)30(23)17-19-7-3-1-4-8-19)22-12-14-24-26(16-22)36-29(34)31(24)18-20-9-5-2-6-10-20/h1-16H,17-18H2.

What are the key properties of 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one?

3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one has a molecular weight of 508.62 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 11027598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).