2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one

C26H21FN4OS — CID 135687591

IUPAC2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21FN4OS/c1-15-4-13-22-23(14-15)33-25(29-22)18-5-9-20(10-6-18)28-16(2)24-17(3)30-31(26(24)32)21-11-7-19(27)8-12-21/h4-14,30H,1-3H3/b28-16+
InChIKeyDFFXXETVULBCNO-LQKURTRISA-N
MW456.55 g/mol
LogP6.34
Rot. Bonds4

About 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135687591) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135687591
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21FN4OS/c1-15-4-13-22-23(14-15)33-25(29-22)18-5-9-20(10-6-18)28-16(2)24-17(3)30-31(26(24)32)21-11-7-19(27)8-12-21/h4-14,30H,1-3H3/b28-16+
InChIKeyDFFXXETVULBCNO-LQKURTRISA-N
XLogP6.34
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135717815
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727654
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 23998767
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
CID 135687954
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one (CID 135687591) is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is DFFXXETVULBCNO-LQKURTRISA-N. The full InChI is InChI=1S/C26H21FN4OS/c1-15-4-13-22-23(14-15)33-25(29-22)18-5-9-20(10-6-18)28-16(2)24-17(3)30-31(26(24)32)21-11-7-19(27)8-12-21/h4-14,30H,1-3H3/b28-16+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 456.55 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135687591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).