2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one

C22H22N4O2S2 — CID 3437886

IUPAC2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCOCC/N=C/c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H22N4O2S2/c1-15-7-9-16(10-8-15)29-14-19-17(13-23-11-12-28-2)21(27)26(25-19)22-24-18-5-3-4-6-20(18)30-22/h3-10,13,25H,11-12,14H2,1-2H3/b23-13+
InChIKeyKXLBNJNCRJIDRN-YDZHTSKRSA-N
MW438.58 g/mol
LogP4.44
Rot. Bonds8

About 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 3437886) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID3437886
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCOCC/N=C/c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H22N4O2S2/c1-15-7-9-16(10-8-15)29-14-19-17(13-23-11-12-28-2)21(27)26(25-19)22-24-18-5-3-4-6-20(18)30-22/h3-10,13,25H,11-12,14H2,1-2H3/b23-13+
InChIKeyKXLBNJNCRJIDRN-YDZHTSKRSA-N
XLogP4.44
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17121089
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135747457
2-(1,3-benzothiazol-2-yl)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 2882623
2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3765644
2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3406506
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
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
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-ethyl-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 17020021

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (CID 3437886) is 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is COCC/N=C/c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is KXLBNJNCRJIDRN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-7-9-16(10-8-15)29-14-19-17(13-23-11-12-28-2)21(27)26(25-19)22-24-18-5-3-4-6-20(18)30-22/h3-10,13,25H,11-12,14H2,1-2H3/b23-13+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 438.58 g/mol, XLogP of 4.44, 8 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-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3437886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).