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

C21H21N3O4S2 — CID 16898885

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

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 16898885) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 16898885
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(OC)c3)cs2)c1
• InChI: InChI=1S/C21H21N3O4S2/c1-27-17-7-3-5-14(9-17)22-19(25)11-16-12-29-21(24-16)30-13-20(26)23-15-6-4-8-18(10-15)28-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XEPYDUHSBFINKG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide (CID 16898885) is 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(OC)c3)cs2)c1.

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

The InChIKey is XEPYDUHSBFINKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-27-17-7-3-5-14(9-17)22-19(25)11-16-12-29-21(24-16)30-13-20(26)23-15-6-4-8-18(10-15)28-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,23,26).

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

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 16898885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).