2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C21H16F3N5O2S4 — CID 124530465

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124530465) has the molecular formula C21H16F3N5O2S4 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 124530465
• Molecular Formula: C21H16F3N5O2S4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.01
• IUPAC Name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C(F)(F)F)sc3c2)s1
• InChI: InChI=1S/C21H16F3N5O2S4/c1-11-28-29-20(34-11)33-9-17(30)25-12-6-7-15-16(8-12)35-19(27-15)32-10-18(31)26-14-5-3-2-4-13(14)21(22,23)24/h2-8H,9-10H2,1H3,(H,25,30)(H,26,31)
• InChIKey: RXBCYJQAXXTFIR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124530465) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C(F)(F)F)sc3c2)s1.

What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is RXBCYJQAXXTFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S4/c1-11-28-29-20(34-11)33-9-17(30)25-12-6-7-15-16(8-12)35-19(27-15)32-10-18(31)26-14-5-3-2-4-13(14)21(22,23)24/h2-8H,9-10H2,1H3,(H,25,30)(H,26,31).

What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 555.65 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124530465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).