2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C23H15BrF3N3O2S2 — CID 124530152

About 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 124530152) has the molecular formula C23H15BrF3N3O2S2 and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 124530152
• Molecular Formula: C23H15BrF3N3O2S2
• Molecular Weight: 566.42 g/mol
• Exact Mass: 564.97
• IUPAC Name: 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H15BrF3N3O2S2/c24-16-7-3-1-5-14(16)21(32)28-13-9-10-18-19(11-13)34-22(30-18)33-12-20(31)29-17-8-4-2-6-15(17)23(25,26)27/h1-11H,12H2,(H,28,32)(H,29,31)
• InChIKey: DFGARNPYLQDXSG-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 124530152) is 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is DFGARNPYLQDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N3O2S2/c24-16-7-3-1-5-14(16)21(32)28-13-9-10-18-19(11-13)34-22(30-18)33-12-20(31)29-17-8-4-2-6-15(17)23(25,26)27/h1-11H,12H2,(H,28,32)(H,29,31).

What are the key properties of 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 566.42 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 124530152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).