2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C19H15BrN4OS — CID 135727654

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H15BrN4OS/c1-11(21-14-9-7-13(20)8-10-14)17-12(2)23-24(18(17)25)19-22-15-5-3-4-6-16(15)26-19/h3-10,23H,1-2H3/b21-11+
InChIKeySAOCJOCXBOXOHE-SRZZPIQSSA-N
MW427.33 g/mol
LogP4.99
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135727654) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135727654
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H15BrN4OS/c1-11(21-14-9-7-13(20)8-10-14)17-12(2)23-24(18(17)25)19-22-15-5-3-4-6-16(15)26-19/h3-10,23H,1-2H3/b21-11+
InChIKeySAOCJOCXBOXOHE-SRZZPIQSSA-N
XLogP4.99
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.99
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

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 136755570
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727588
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 135727710
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624652
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 4183663
2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727528
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
CID 135403500

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135727654) is 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is C/C(=N\c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is SAOCJOCXBOXOHE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c1-11(21-14-9-7-13(20)8-10-14)17-12(2)23-24(18(17)25)19-22-15-5-3-4-6-16(15)26-19/h3-10,23H,1-2H3/b21-11+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 427.33 g/mol, XLogP of 4.99, 3 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-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).