N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

C23H22N4O4S3 — CID 16899068

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (PubChem CID 16899068) has the molecular formula C23H22N4O4S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
• PubChem CID: 16899068
• Molecular Formula: C23H22N4O4S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.08
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
• SMILES: CCOc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(OC)cc4)n3)sc2c1
• InChI: InChI=1S/C23H22N4O4S3/c1-3-31-17-8-9-18-19(11-17)34-22(26-18)27-20(28)10-15-12-32-23(25-15)33-13-21(29)24-14-4-6-16(30-2)7-5-14/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,26,27,28)
• InChIKey: IKFWOUOVJVNKQA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (CID 16899068) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is CCOc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(OC)cc4)n3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?

The InChIKey is IKFWOUOVJVNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S3/c1-3-31-17-8-9-18-19(11-17)34-22(26-18)27-20(28)10-15-12-32-23(25-15)33-13-21(29)24-14-4-6-16(30-2)7-5-14/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,26,27,28).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 514.65 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).