2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

C31H21N5O3S4 — CID 4022657

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 4022657) has the molecular formula C31H21N5O3S4 and a molecular weight of 639.81 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
• PubChem CID: 4022657
• Molecular Formula: C31H21N5O3S4
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.05
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)Nc1ccc(-c2nc3cc(NC(=O)CSc4nc5ccccc5s4)ccc3o2)cc1
• InChI: InChI=1S/C31H21N5O3S4/c37-27(16-40-30-35-21-5-1-3-7-25(21)42-30)32-19-11-9-18(10-12-19)29-34-23-15-20(13-14-24(23)39-29)33-28(38)17-41-31-36-22-6-2-4-8-26(22)43-31/h1-15H,16-17H2,(H,32,37)(H,33,38)
• InChIKey: BRENLENNAPNAKH-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 4022657) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(-c2nc3cc(NC(=O)CSc4nc5ccccc5s4)ccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?

The InChIKey is BRENLENNAPNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O3S4/c37-27(16-40-30-35-21-5-1-3-7-25(21)42-30)32-19-11-9-18(10-12-19)29-34-23-15-20(13-14-24(23)39-29)33-28(38)17-41-31-36-22-6-2-4-8-26(22)43-31/h1-15H,16-17H2,(H,32,37)(H,33,38).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 639.81 g/mol, XLogP of 8.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 4022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).