4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H14N4OS — CID 135657795

IUPAC4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1nc2ccccc2s1
InChIInChI=1S/C18H14N4OS/c1-12-14(17(23)22(21-12)13-7-3-2-4-8-13)11-19-18-20-15-9-5-6-10-16(15)24-18/h2-11,21H,1H3/b19-11+
InChIKeyNUDZHYCJIJJEFM-YBFXNURJSA-N
MW334.40 g/mol
LogP3.83
Rot. Bonds3

About 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135657795) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135657795
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1nc2ccccc2s1
InChIInChI=1S/C18H14N4OS/c1-12-14(17(23)22(21-12)13-7-3-2-4-8-13)11-19-18-20-15-9-5-6-10-16(15)24-18/h2-11,21H,1H3/b19-11+
InChIKeyNUDZHYCJIJJEFM-YBFXNURJSA-N
XLogP3.83
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.83
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-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 136824990
2-(3,4-dimethylphenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 3116255
4-(1,3-benzothiazol-2-yliminomethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 4859511
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135608237
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044
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)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135628467
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
CID 136689056
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135657795) is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1nc2ccccc2s1.
What is the InChIKey of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is NUDZHYCJIJJEFM-YBFXNURJSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-12-14(17(23)22(21-12)13-7-3-2-4-8-13)11-19-18-20-15-9-5-6-10-16(15)24-18/h2-11,21H,1H3/b19-11+.
What are the key properties of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 334.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135657795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).