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

C19H15BrN4O2S — CID 1095600

IUPAC2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)sc2c1
InChIInChI=1S/C19H15BrN4O2S/c1-11-15(18(25)24(23-11)13-5-3-12(20)4-6-13)10-21-19-22-16-8-7-14(26-2)9-17(16)27-19/h3-10,23H,1-2H3
InChIKeyYMHHRRGJEHOARO-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.61
Rot. Bonds4

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

2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 1095600) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID1095600
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)sc2c1
InChIInChI=1S/C19H15BrN4O2S/c1-11-15(18(25)24(23-11)13-5-3-12(20)4-6-13)10-21-19-22-16-8-7-14(26-2)9-17(16)27-19/h3-10,23H,1-2H3
InChIKeyYMHHRRGJEHOARO-UHFFFAOYSA-N
XLogP4.61
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
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-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 136824990
1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 136827998
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 1095600) is 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one is COc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)sc2c1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is YMHHRRGJEHOARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-11-15(18(25)24(23-11)13-5-3-12(20)4-6-13)10-21-19-22-16-8-7-14(26-2)9-17(16)27-19/h3-10,23H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 443.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1095600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).