2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one

C23H18N4O2S — CID 7366158

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1
InChIInChI=1S/C23H18N4O2S/c1-15(24-14-17-10-7-13-29-17)20-21(16-8-3-2-4-9-16)26-27(22(20)28)23-25-18-11-5-6-12-19(18)30-23/h2-13,20H,14H2,1H3/b24-15+
InChIKeyCQHJBRDNIYQMFU-BUVRLJJBSA-N
MW414.49 g/mol
LogP4.92
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one (PubChem CID 7366158) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
PubChem CID7366158
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1
InChIInChI=1S/C23H18N4O2S/c1-15(24-14-17-10-7-13-29-17)20-21(16-8-3-2-4-9-16)26-27(22(20)28)23-25-18-11-5-6-12-19(18)30-23/h2-13,20H,14H2,1H3/b24-15+
InChIKeyCQHJBRDNIYQMFU-BUVRLJJBSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
CID 7305613
(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-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777
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
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
(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
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
1-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 43815642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one (CID 7366158) is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one is C/C(=N\Cc1ccco1)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one?
The InChIKey is CQHJBRDNIYQMFU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-15(24-14-17-10-7-13-29-17)20-21(16-8-3-2-4-9-16)26-27(22(20)28)23-25-18-11-5-6-12-19(18)30-23/h2-13,20H,14H2,1H3/b24-15+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one has a molecular weight of 414.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 7366158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).