4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

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

4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 2870772) has the molecular formula C24H18F3N7O3S2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name	4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID	2870772
Molecular Formula	C24H18F3N7O3S2
Molecular Weight	573.58 g/mol
Exact Mass	573.09
IUPAC Name	4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILES	C/C(=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChI	InChI=1S/C24H18F3N7O3S2/c1-13-11-12-28-22(29-13)33-39(36,37)16-9-7-15(8-10-16)30-14(2)19-20(24(25,26)27)32-34(21(19)35)23-31-17-5-3-4-6-18(17)38-23/h3-12,32H,1-2H3,(H,28,29,33)/b30-14+
InChIKey	BUPGAQRVFVNKEG-AMVVHIIESA-N
XLogP	4.83
TPSA	134.99 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 2870772) is 4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is C/C(=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.

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

The InChIKey is BUPGAQRVFVNKEG-AMVVHIIESA-N. The full InChI is InChI=1S/C24H18F3N7O3S2/c1-13-11-12-28-22(29-13)33-39(36,37)16-9-7-15(8-10-16)30-14(2)19-20(24(25,26)27)32-34(21(19)35)23-31-17-5-3-4-6-18(17)38-23/h3-12,32H,1-2H3,(H,28,29,33)/b30-14+.

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

4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 573.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 2870772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).