1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C15H13N3OS — CID 2979724

IUPAC1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1
InChIInChI=1S/C15H13N3OS/c1-9-6-12-10(13(19)7-9)8-16-18(12)15-17-11-4-2-3-5-14(11)20-15/h2-5,8-9H,6-7H2,1H3
InChIKeyODFUYFKYZHNULC-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.25
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 2979724) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID2979724
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1
InChIInChI=1S/C15H13N3OS/c1-9-6-12-10(13(19)7-9)8-16-18(12)15-17-11-4-2-3-5-14(11)20-15/h2-5,8-9H,6-7H2,1H3
InChIKeyODFUYFKYZHNULC-UHFFFAOYSA-N
XLogP3.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 2979724) is 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ODFUYFKYZHNULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-9-6-12-10(13(19)7-9)8-16-18(12)15-17-11-4-2-3-5-14(11)20-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 283.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 2979724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).