1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H12Cl2N4OS2 — CID 135876932

About 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135876932) has the molecular formula C18H12Cl2N4OS2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135876932
• Molecular Formula: C18H12Cl2N4OS2
• Molecular Weight: 435.36 g/mol
• Exact Mass: 433.98
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1C(c1sc(Cl)cc1Cl)CC(=O)N2
• InChI: InChI=1S/C18H12Cl2N4OS2/c1-8-15-9(16-10(19)7-13(20)27-16)6-14(25)22-17(15)24(23-8)18-21-11-4-2-3-5-12(11)26-18/h2-5,7,9H,6H2,1H3,(H,22,25)
• InChIKey: ZZYDFATVUKOAJH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.36
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135876932) is 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(c1sc(Cl)cc1Cl)CC(=O)N2.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is ZZYDFATVUKOAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS2/c1-8-15-9(16-10(19)7-13(20)27-16)6-14(25)22-17(15)24(23-8)18-21-11-4-2-3-5-12(11)26-18/h2-5,7,9H,6H2,1H3,(H,22,25).

What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 435.36 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135876932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).