1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

C24H22N4O3S2 — CID 58265682

IUPAC1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccc(S(C)(=O)=O)c1)CC2
InChIInChI=1S/C24H22N4O3S2/c1-14-7-8-16(13-25-14)22-19-9-10-20-24(32-21(26-20)11-15(2)29)23(19)28(27-22)17-5-4-6-18(12-17)33(3,30)31/h4-8,12-13H,9-11H2,1-3H3
InChIKeyHPQOCNJKAQXUGR-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.00
Rot. Bonds5

About 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 58265682) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
PubChem CID58265682
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccc(S(C)(=O)=O)c1)CC2
InChIInChI=1S/C24H22N4O3S2/c1-14-7-8-16(13-25-14)22-19-9-10-20-24(32-21(26-20)11-15(2)29)23(19)28(27-22)17-5-4-6-18(12-17)33(3,30)31/h4-8,12-13H,9-11H2,1-3H3
InChIKeyHPQOCNJKAQXUGR-UHFFFAOYSA-N
XLogP4.00
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The IUPAC name of 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 58265682) is 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.
What is the SMILES notation for 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The canonical SMILES for 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is CC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1cccc(S(C)(=O)=O)c1)CC2.
What is the InChIKey of 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The InChIKey is HPQOCNJKAQXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-14-7-8-16(13-25-14)22-19-9-10-20-24(32-21(26-20)11-15(2)29)23(19)28(27-22)17-5-4-6-18(12-17)33(3,30)31/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one has a molecular weight of 478.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is sourced from PubChem (CID 58265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).