2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide

C22H20F6N4O2S — CID 10744476

About 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide

2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 10744476) has the molecular formula C22H20F6N4O2S and a molecular weight of 518.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 10744476
• Molecular Formula: C22H20F6N4O2S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: O=C(/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccccc2)CC1)C(F)(F)F
• InChI: InChI=1S/C22H20F6N4O2S/c23-21(24,25)19(33)29-20-32(17-7-6-16(14-18(17)35-20)34-22(26,27)28)13-10-30-8-11-31(12-9-30)15-4-2-1-3-5-15/h1-7,14H,8-13H2/b29-20-
• InChIKey: FIIOHNQZQQQWRY-BRPDVVIDSA-N
• XLogP: 4.41
• TPSA: 50.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide (CID 10744476) is 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide is O=C(/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccccc2)CC1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide?

The InChIKey is FIIOHNQZQQQWRY-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H20F6N4O2S/c23-21(24,25)19(33)29-20-32(17-7-6-16(14-18(17)35-20)34-22(26,27)28)13-10-30-8-11-31(12-9-30)15-4-2-1-3-5-15/h1-7,14H,8-13H2/b29-20-.

What are the key properties of 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide?

2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 518.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 10744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).