2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C23H18N4O3S — CID 3630160

IUPAC2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C=N/Cc2ccco2)cc1
InChIInChI=1S/C23H18N4O3S/c1-29-16-10-8-15(9-11-16)21-18(14-24-13-17-5-4-12-30-17)22(28)27(26-21)23-25-19-6-2-3-7-20(19)31-23/h2-12,14,26H,13H2,1H3/b24-14+
InChIKeyCCTUIFPPVXDDJX-ZVHZXABRSA-N
MW430.49 g/mol
LogP4.66
Rot. Bonds6

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

2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 3630160) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID3630160
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C=N/Cc2ccco2)cc1
InChIInChI=1S/C23H18N4O3S/c1-29-16-10-8-15(9-11-16)21-18(14-24-13-17-5-4-12-30-17)22(28)27(26-21)23-25-19-6-2-3-7-20(19)31-23/h2-12,14,26H,13H2,1H3/b24-14+
InChIKeyCCTUIFPPVXDDJX-ZVHZXABRSA-N
XLogP4.66
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 3630160) is 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C=N/Cc2ccco2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is CCTUIFPPVXDDJX-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-29-16-10-8-15(9-11-16)21-18(14-24-13-17-5-4-12-30-17)22(28)27(26-21)23-25-19-6-2-3-7-20(19)31-23/h2-12,14,26H,13H2,1H3/b24-14+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 430.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(furan-2-ylmethyliminomethyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3630160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).