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

C16H14N4O2S — CID 7556509

IUPAC2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCCCc1cc(=O)c2c(=O)n(-c3nc4ccccc4s3)[nH]c2[nH]1
InChIInChI=1S/C16H14N4O2S/c1-2-5-9-8-11(21)13-14(17-9)19-20(15(13)22)16-18-10-6-3-4-7-12(10)23-16/h3-4,6-8H,2,5H2,1H3,(H2,17,19,21)
InChIKeyCJHUDTDDKLJUCZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.57
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 7556509) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID7556509
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCCCc1cc(=O)c2c(=O)n(-c3nc4ccccc4s3)[nH]c2[nH]1
InChIInChI=1S/C16H14N4O2S/c1-2-5-9-8-11(21)13-14(17-9)19-20(15(13)22)16-18-10-6-3-4-7-12(10)23-16/h3-4,6-8H,2,5H2,1H3,(H2,17,19,21)
InChIKeyCJHUDTDDKLJUCZ-UHFFFAOYSA-N
XLogP2.57
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 20820
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CID 748054
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CID 350459
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CID 9551574
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CID 658838
CID 658838
CID 1906778
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CID 3997242
CID 3997242
CID 135460593
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CID 135481369
CID 135481369
CID 723077
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CID 654318
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CID 713337
CID 713337

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 7556509) is 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is CCCc1cc(=O)c2c(=O)n(-c3nc4ccccc4s3)[nH]c2[nH]1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is CJHUDTDDKLJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-2-5-9-8-11(21)13-14(17-9)19-20(15(13)22)16-18-10-6-3-4-7-12(10)23-16/h3-4,6-8H,2,5H2,1H3,(H2,17,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 326.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 7556509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).