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

C21H17FN4O2S3 — CID 16899211

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

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16899211) has the molecular formula C21H17FN4O2S3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16899211
• Molecular Formula: C21H17FN4O2S3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.05
• IUPAC Name: 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)sc2c1
• InChI: InChI=1S/C21H17FN4O2S3/c1-12-2-7-16-17(8-12)31-20(25-16)26-18(27)9-15-10-29-21(24-15)30-11-19(28)23-14-5-3-13(22)4-6-14/h2-8,10H,9,11H2,1H3,(H,23,28)(H,25,26,27)
• InChIKey: DFZFTIJNFHAKQM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 16899211) is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)Cc3csc(SCC(=O)Nc4ccc(F)cc4)n3)sc2c1.

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

The InChIKey is DFZFTIJNFHAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S3/c1-12-2-7-16-17(8-12)31-20(25-16)26-18(27)9-15-10-29-21(24-15)30-11-19(28)23-14-5-3-13(22)4-6-14/h2-8,10H,9,11H2,1H3,(H,23,28)(H,25,26,27).

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

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16899211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).