2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one

C25H20N4O2S — CID 46499777

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C/N=C/C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-19-13-11-17(12-14-19)15-26-16-20-23(18-7-3-2-4-8-18)28-29(24(20)30)25-27-21-9-5-6-10-22(21)32-25/h2-14,16,20H,15H2,1H3/b26-16+
InChIKeyNJWWYXQNTHHZJM-WGOQTCKBSA-N
MW440.53 g/mol
LogP4.94
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one (PubChem CID 46499777) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
PubChem CID46499777
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C/N=C/C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-19-13-11-17(12-14-19)15-26-16-20-23(18-7-3-2-4-8-18)28-29(24(20)30)25-27-21-9-5-6-10-22(21)32-25/h2-14,16,20H,15H2,1H3/b26-16+
InChIKeyNJWWYXQNTHHZJM-WGOQTCKBSA-N
XLogP4.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one (CID 46499777) is 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one is COc1ccc(C/N=C/C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one?
The InChIKey is NJWWYXQNTHHZJM-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-31-19-13-11-17(12-14-19)15-26-16-20-23(18-7-3-2-4-8-18)28-29(24(20)30)25-27-21-9-5-6-10-22(21)32-25/h2-14,16,20H,15H2,1H3/b26-16+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one has a molecular weight of 440.53 g/mol, XLogP of 4.94, 6 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-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 46499777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).