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

C23H24N4O3S — CID 135728107

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cccc(OC)c1OC
InChIInChI=1S/C23H24N4O3S/c1-5-9-16-20(14(2)24-17-11-8-12-18(29-3)21(17)30-4)22(28)27(26-16)23-25-15-10-6-7-13-19(15)31-23/h6-8,10-13,26H,5,9H2,1-4H3/b24-14+
InChIKeyVQYXBZGHBKPPPQ-ZVHZXABRSA-N
MW436.54 g/mol
LogP4.89
Rot. Bonds7

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

2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135728107) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135728107
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cccc(OC)c1OC
InChIInChI=1S/C23H24N4O3S/c1-5-9-16-20(14(2)24-17-11-8-12-18(29-3)21(17)30-4)22(28)27(26-16)23-25-15-10-6-7-13-19(15)31-23/h6-8,10-13,26H,5,9H2,1-4H3/b24-14+
InChIKeyVQYXBZGHBKPPPQ-ZVHZXABRSA-N
XLogP4.89
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 3537568
2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135717833
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687866
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728294
methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687761
4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135644518
2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728546
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728673
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414944
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 4183663

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135728107) is 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cccc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is VQYXBZGHBKPPPQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-5-9-16-20(14(2)24-17-11-8-12-18(29-3)21(17)30-4)22(28)27(26-16)23-25-15-10-6-7-13-19(15)31-23/h6-8,10-13,26H,5,9H2,1-4H3/b24-14+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 436.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).