2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C26H20N4O3S — CID 25015327

IUPAC2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2c(Cc2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C26H20N4O3S/c1-16-22-23(28-30(25(22)32)26-27-20-11-5-6-12-21(20)34-26)19(14-17-8-3-2-4-9-17)24(31)29(16)15-18-10-7-13-33-18/h2-13,28H,14-15H2,1H3
InChIKeyVQYVNDUQUPMQAZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.63
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 25015327) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID25015327
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2c(Cc2ccccc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C26H20N4O3S/c1-16-22-23(28-30(25(22)32)26-27-20-11-5-6-12-21(20)34-26)19(14-17-8-3-2-4-9-17)24(31)29(16)15-18-10-7-13-33-18/h2-13,28H,14-15H2,1H3
InChIKeyVQYVNDUQUPMQAZ-UHFFFAOYSA-N
XLogP4.63
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 25015327) is 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2c(Cc2ccccc2)c(=O)n1Cc1ccco1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is VQYVNDUQUPMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-16-22-23(28-30(25(22)32)26-27-20-11-5-6-12-21(20)34-26)19(14-17-8-3-2-4-9-17)24(31)29(16)15-18-10-7-13-33-18/h2-13,28H,14-15H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-2-yl)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 468.54 g/mol, XLogP of 4.63, 5 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)-7-benzyl-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 25015327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).