N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C26H21N3O3S4 — CID 21169676

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 21169676) has the molecular formula C26H21N3O3S4 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
• PubChem CID: 21169676
• Molecular Formula: C26H21N3O3S4
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.05
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C26H21N3O3S4/c1-17-9-14-21-22(16-17)35-26(27-21)28-25(30)24(18-6-3-2-4-7-18)34-20-12-10-19(11-13-20)29-36(31,32)23-8-5-15-33-23/h2-16,24,29H,1H3,(H,27,28,30)
• InChIKey: FVAYJGZJHLMXNG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 21169676) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is Cc1ccc2nc(NC(=O)C(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?

The InChIKey is FVAYJGZJHLMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S4/c1-17-9-14-21-22(16-17)35-26(27-21)28-25(30)24(18-6-3-2-4-7-18)34-20-12-10-19(11-13-20)29-36(31,32)23-8-5-15-33-23/h2-16,24,29H,1H3,(H,27,28,30).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 551.74 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 21169676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).