N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

C20H18N4O2S4 — CID 112818794

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (PubChem CID 112818794) has the molecular formula C20H18N4O2S4 and a molecular weight of 474.66 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
• PubChem CID: 112818794
• Molecular Formula: C20H18N4O2S4
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.03
• IUPAC Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
• SMILES: CC(=O)NCc1ccc(-c2nc(NC(=O)CSc3nc4ccccc4s3)sc2C)s1
• InChI: InChI=1S/C20H18N4O2S4/c1-11-18(16-8-7-13(29-16)9-21-12(2)25)24-19(28-11)23-17(26)10-27-20-22-14-5-3-4-6-15(14)30-20/h3-8H,9-10H2,1-2H3,(H,21,25)(H,23,24,26)
• InChIKey: OFQPZTHPMMLCDH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?

The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (CID 112818794) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.

What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?

The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is CC(=O)NCc1ccc(-c2nc(NC(=O)CSc3nc4ccccc4s3)sc2C)s1.

What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?

The InChIKey is OFQPZTHPMMLCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S4/c1-11-18(16-8-7-13(29-16)9-21-12(2)25)24-19(28-11)23-17(26)10-27-20-22-14-5-3-4-6-15(14)30-20/h3-8H,9-10H2,1-2H3,(H,21,25)(H,23,24,26).

What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide has a molecular weight of 474.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 112818794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).