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

C23H18N4O2S — CID 4265740

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
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/h2-13,26H,14H2,1H3/b24-15+
InChIKeyXKWYECVQMWLNFT-BUVRLJJBSA-N
MW414.49 g/mol
LogP5.04
Rot. Bonds5

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

2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 4265740) 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-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID4265740
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-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
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/h2-13,26H,14H2,1H3/b24-15+
InChIKeyXKWYECVQMWLNFT-BUVRLJJBSA-N
XLogP5.04
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 1071025
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (CID 4265740) is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is C/C(=N\Cc1ccco1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is XKWYECVQMWLNFT-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/h2-13,26H,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-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 414.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 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-1H-pyrazol-3-one is sourced from PubChem (CID 4265740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).