2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C21H17F3N4OS — CID 3769739

IUPAC2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\Cc1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H17F3N4OS/c1-2-14(25-12-13-8-4-3-5-9-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-10-6-7-11-16(15)30-20/h3-11,27H,2,12H2,1H3/b25-14+
InChIKeyRBPMGZUCUQQWMF-AFUMVMLFSA-N
MW430.46 g/mol
LogP5.19
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3769739) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3769739
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\Cc1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H17F3N4OS/c1-2-14(25-12-13-8-4-3-5-9-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-10-6-7-11-16(15)30-20/h3-11,27H,2,12H2,1H3/b25-14+
InChIKeyRBPMGZUCUQQWMF-AFUMVMLFSA-N
XLogP5.19
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3769739) is 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is CC/C(=N\Cc1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RBPMGZUCUQQWMF-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c1-2-14(25-12-13-8-4-3-5-9-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-10-6-7-11-16(15)30-20/h3-11,27H,2,12H2,1H3/b25-14+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 430.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(N-benzyl-C-ethylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3769739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).