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

C20H14ClN3OS — CID 2945145

IUPAC1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CC(c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C20H14ClN3OS/c21-15-6-2-1-5-13(15)12-9-17-14(18(25)10-12)11-22-24(17)20-23-16-7-3-4-8-19(16)26-20/h1-8,11-12H,9-10H2
InChIKeyXLBRLXMENWKZMQ-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.05
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 2945145) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID2945145
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CC(c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C20H14ClN3OS/c21-15-6-2-1-5-13(15)12-9-17-14(18(25)10-12)11-22-24(17)20-23-16-7-3-4-8-19(16)26-20/h1-8,11-12H,9-10H2
InChIKeyXLBRLXMENWKZMQ-UHFFFAOYSA-N
XLogP5.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.05
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-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 2945145) is 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one is O=C1CC(c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is XLBRLXMENWKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3OS/c21-15-6-2-1-5-13(15)12-9-17-14(18(25)10-12)11-22-24(17)20-23-16-7-3-4-8-19(16)26-20/h1-8,11-12H,9-10H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 379.87 g/mol, XLogP of 5.05, 2 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-(2-chlorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 2945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).