2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

C19H15ClN4OS — CID 136824990

IUPAC2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc2nc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)sc2c1
InChIInChI=1S/C19H15ClN4OS/c1-11-6-7-16-17(8-11)26-19(22-16)21-10-15-12(2)23-24(18(15)25)14-5-3-4-13(20)9-14/h3-10,23H,1-2H3
InChIKeyZRURINPIICFSKM-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.80
Rot. Bonds3

About 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 136824990) has the molecular formula C19H15ClN4OS and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
PubChem CID136824990
Molecular FormulaC19H15ClN4OS
Molecular Weight382.88 g/mol
Exact Mass382.07
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc2nc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)sc2c1
InChIInChI=1S/C19H15ClN4OS/c1-11-6-7-16-17(8-11)26-19(22-16)21-10-15-12(2)23-24(18(15)25)14-5-3-4-13(20)9-14/h3-10,23H,1-2H3
InChIKeyZRURINPIICFSKM-UHFFFAOYSA-N
XLogP4.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.80
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-(3,4-dimethylphenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 3116255
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
CID 3119735
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 2857163
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (CID 136824990) is 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is Cc1ccc2nc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)sc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is ZRURINPIICFSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS/c1-11-6-7-16-17(8-11)26-19(22-16)21-10-15-12(2)23-24(18(15)25)14-5-3-4-13(20)9-14/h3-10,23H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 382.88 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136824990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).