4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide

C22H26F3N7OS2 — CID 1045527

About 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide

4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide (PubChem CID 1045527) has the molecular formula C22H26F3N7OS2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide
• PubChem CID: 1045527
• Molecular Formula: C22H26F3N7OS2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.16
• IUPAC Name: 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide
• SMILES: CCNC(=S)N1CCN(CC/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)CC1
• InChI: InChI=1S/C22H26F3N7OS2/c1-3-26-20(34)31-12-10-30(11-13-31)9-8-27-14(2)17-18(22(23,24)25)29-32(19(17)33)21-28-15-6-4-5-7-16(15)35-21/h4-7,29H,3,8-13H2,1-2H3,(H,26,34)/b27-14+
• InChIKey: XXJQVVJVOPERFK-MZJWZYIUSA-N
• XLogP: 3.12
• TPSA: 81.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide?

The IUPAC name of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide (CID 1045527) is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide.

What is the SMILES notation for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide?

The canonical SMILES for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(CC/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)CC1.

What is the InChIKey of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide?

The InChIKey is XXJQVVJVOPERFK-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H26F3N7OS2/c1-3-26-20(34)31-12-10-30(11-13-31)9-8-27-14(2)17-18(22(23,24)25)29-32(19(17)33)21-28-15-6-4-5-7-16(15)35-21/h4-7,29H,3,8-13H2,1-2H3,(H,26,34)/b27-14+.

What are the key properties of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide?

4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide has a molecular weight of 525.63 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 1045527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).