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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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).