2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C21H17FN4O2S3 — CID 3562410

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

2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3562410) has the molecular formula C21H17FN4O2S3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 3562410
• Molecular Formula: C21H17FN4O2S3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.05
• IUPAC Name: 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: Cn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(F)ccc21
• InChI: InChI=1S/C21H17FN4O2S3/c1-26-16-8-7-14(22)9-17(16)31-21(26)25-19(28)12-29-11-18(27)24-20-23-15(10-30-20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,23,24,27)/b25-21-
• InChIKey: MHSDSGPMYMWJKI-DAFNUICNSA-N
• XLogP: 4.30
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3562410) is 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(F)ccc21.

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

The InChIKey is MHSDSGPMYMWJKI-DAFNUICNSA-N. The full InChI is InChI=1S/C21H17FN4O2S3/c1-26-16-8-7-14(22)9-17(16)31-21(26)25-19(28)12-29-11-18(27)24-20-23-15(10-30-20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,23,24,27)/b25-21-.

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

2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3562410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).