2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide

C25H18ClF3N6O2S — CID 24769480

About 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide

2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide (PubChem CID 24769480) has the molecular formula C25H18ClF3N6O2S and a molecular weight of 558.97 g/mol. Its IUPAC name is 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide
• PubChem CID: 24769480
• Molecular Formula: C25H18ClF3N6O2S
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C25H18ClF3N6O2S/c1-12(36)31-19-9-14(7-8-17(19)26)32-20(13-5-3-2-4-6-13)23(37)34-24-33-21-16(25(27,28)29)10-18-15(11-30-35-18)22(21)38-24/h2-11,20,32H,1H3,(H,30,35)(H,31,36)(H,33,34,37)
• InChIKey: ZLPVQTFOPHTMQK-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide?

The IUPAC name of 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide (CID 24769480) is 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide is CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl.

What is the InChIKey of 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide?

The InChIKey is ZLPVQTFOPHTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2S/c1-12(36)31-19-9-14(7-8-17(19)26)32-20(13-5-3-2-4-6-13)23(37)34-24-33-21-16(25(27,28)29)10-18-15(11-30-35-18)22(21)38-24/h2-11,20,32H,1H3,(H,30,35)(H,31,36)(H,33,34,37).

What are the key properties of 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide?

2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide has a molecular weight of 558.97 g/mol, XLogP of 6.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetamido-4-chloroanilino)-2-phenyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]acetamide is sourced from PubChem (CID 24769480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).