2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C21H16N4O2S2 — CID 17121089

IUPAC2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(SCc2cc(=O)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3[nH]2)cc1
InChIInChI=1S/C21H16N4O2S2/c1-12-6-8-14(9-7-12)28-11-13-10-16(26)18-19(22-13)24-25(20(18)27)21-23-15-4-2-3-5-17(15)29-21/h2-10H,11H2,1H3,(H2,22,24,26)
InChIKeyOMRBXQBMWOHYCR-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.22
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 17121089) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID17121089
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1ccc(SCc2cc(=O)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3[nH]2)cc1
InChIInChI=1S/C21H16N4O2S2/c1-12-6-8-14(9-7-12)28-11-13-10-16(26)18-19(22-13)24-25(20(18)27)21-23-15-4-2-3-5-17(15)29-21/h2-10H,11H2,1H3,(H2,22,24,26)
InChIKeyOMRBXQBMWOHYCR-UHFFFAOYSA-N
XLogP4.22
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 17121089) is 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1ccc(SCc2cc(=O)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3[nH]2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is OMRBXQBMWOHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-12-6-8-14(9-7-12)28-11-13-10-16(26)18-19(22-13)24-25(20(18)27)21-23-15-4-2-3-5-17(15)29-21/h2-10H,11H2,1H3,(H2,22,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 420.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 17121089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).