(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one

C19H24N4O2S — CID 11898517

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/CCCOC
InChIInChI=1S/C19H24N4O2S/c1-4-8-15-17(13(2)20-11-7-12-25-3)18(24)23(22-15)19-21-14-9-5-6-10-16(14)26-19/h5-6,9-10,17H,4,7-8,11-12H2,1-3H3/b20-13+/t17-/m0/s1
InChIKeyIWGODPDLWNUUCZ-NNIWKIFQSA-N
MW372.49 g/mol
LogP3.91
Rot. Bonds8

About (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one

(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one (PubChem CID 11898517) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
PubChem CID11898517
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/CCCOC
InChIInChI=1S/C19H24N4O2S/c1-4-8-15-17(13(2)20-11-7-12-25-3)18(24)23(22-15)19-21-14-9-5-6-10-16(14)26-19/h5-6,9-10,17H,4,7-8,11-12H2,1-3H3/b20-13+/t17-/m0/s1
InChIKeyIWGODPDLWNUUCZ-NNIWKIFQSA-N
XLogP3.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium
CID 11861186
(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
CID 11893884
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
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-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728673
(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-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one (CID 11898517) is (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/CCCOC.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one?
The InChIKey is IWGODPDLWNUUCZ-NNIWKIFQSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-8-15-17(13(2)20-11-7-12-25-3)18(24)23(22-15)19-21-14-9-5-6-10-16(14)26-19/h5-6,9-10,17H,4,7-8,11-12H2,1-3H3/b20-13+/t17-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one?
(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one has a molecular weight of 372.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 11898517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).