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

C16H15N3OS — CID 16766437

IUPAC1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C16H15N3OS/c1-9-7-12-15(13(20)8-9)10(2)18-19(12)16-17-11-5-3-4-6-14(11)21-16/h3-6,9H,7-8H2,1-2H3
InChIKeyUUNHRAVMAZDJKK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.56
Rot. Bonds1

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

1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 16766437) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one
PubChem CID16766437
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C16H15N3OS/c1-9-7-12-15(13(20)8-9)10(2)18-19(12)16-17-11-5-3-4-6-14(11)21-16/h3-6,9H,7-8H2,1-2H3
InChIKeyUUNHRAVMAZDJKK-UHFFFAOYSA-N
XLogP3.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one (CID 16766437) is 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)C2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is UUNHRAVMAZDJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-9-7-12-15(13(20)8-9)10(2)18-19(12)16-17-11-5-3-4-6-14(11)21-16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.56, 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)-3,6-dimethyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16766437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).