(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one

C20H18N4O3S — CID 11896251

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)[C@H]2/C=N/CCO)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-14-8-6-13(7-9-14)18-15(12-21-10-11-25)19(26)24(23-18)20-22-16-4-2-3-5-17(16)28-20/h2-9,12,15,25H,10-11H2,1H3/b21-12+/t15-/m0/s1
InChIKeyALBLTQVRYYZZNF-NGZBARDMSA-N
MW394.46 g/mol
LogP2.74
Rot. Bonds6

About (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one

(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one (PubChem CID 11896251) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
PubChem CID11896251
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)[C@H]2/C=N/CCO)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-14-8-6-13(7-9-14)18-15(12-21-10-11-25)19(26)24(23-18)20-22-16-4-2-3-5-17(16)28-20/h2-9,12,15,25H,10-11H2,1H3/b21-12+/t15-/m0/s1
InChIKeyALBLTQVRYYZZNF-NGZBARDMSA-N
XLogP2.74
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777
3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
CID 7358638
2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
CID 9499122
(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
CID 7339897
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one (CID 11896251) is (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one is COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)[C@H]2/C=N/CCO)cc1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one?
The InChIKey is ALBLTQVRYYZZNF-NGZBARDMSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-27-14-8-6-13(7-9-14)18-15(12-21-10-11-25)19(26)24(23-18)20-22-16-4-2-3-5-17(16)28-20/h2-9,12,15,25H,10-11H2,1H3/b21-12+/t15-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one?
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one has a molecular weight of 394.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 11896251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).