2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

C27H25N3OS4 — CID 3886364

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 3886364) has the molecular formula C27H25N3OS4 and a molecular weight of 535.79 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 3886364
• Molecular Formula: C27H25N3OS4
• Molecular Weight: 535.79 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
• SMILES: CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)CSc4nc5ccccc5s4)cc3s2)cc1
• InChI: InChI=1S/C27H25N3OS4/c1-27(2,3)18-10-8-17(9-11-18)15-32-25-30-21-13-12-19(14-23(21)35-25)28-24(31)16-33-26-29-20-6-4-5-7-22(20)34-26/h4-14H,15-16H2,1-3H3,(H,28,31)
• InChIKey: PXTVOBICRFVXLZ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.79
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide (CID 3886364) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is CC(C)(C)c1ccc(CSc2nc3ccc(NC(=O)CSc4nc5ccccc5s4)cc3s2)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is PXTVOBICRFVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS4/c1-27(2,3)18-10-8-17(9-11-18)15-32-25-30-21-13-12-19(14-23(21)35-25)28-24(31)16-33-26-29-20-6-4-5-7-22(20)34-26/h4-14H,15-16H2,1-3H3,(H,28,31).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 535.79 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 3886364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).