1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile

C23H17FN4OS — CID 22732916

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile
SMILESCC1(C)CC(=O)c2c(-c3ccccc3F)nn(-c3nc4ccccc4s3)c2C1C#N
InChIInChI=1S/C23H17FN4OS/c1-23(2)11-17(29)19-20(13-7-3-4-8-15(13)24)27-28(21(19)14(23)12-25)22-26-16-9-5-6-10-18(16)30-22/h3-10,14H,11H2,1-2H3
InChIKeyDLKNCMLWSIRNJC-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.51
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile

1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile (PubChem CID 22732916) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile
PubChem CID22732916
Molecular FormulaC23H17FN4OS
Molecular Weight416.48 g/mol
Exact Mass416.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile
SMILESCC1(C)CC(=O)c2c(-c3ccccc3F)nn(-c3nc4ccccc4s3)c2C1C#N
InChIInChI=1S/C23H17FN4OS/c1-23(2)11-17(29)19-20(13-7-3-4-8-15(13)24)27-28(21(19)14(23)12-25)22-26-16-9-5-6-10-18(16)30-22/h3-10,14H,11H2,1-2H3
InChIKeyDLKNCMLWSIRNJC-UHFFFAOYSA-N
XLogP5.51
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile (CID 22732916) is 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile is CC1(C)CC(=O)c2c(-c3ccccc3F)nn(-c3nc4ccccc4s3)c2C1C#N.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile?
The InChIKey is DLKNCMLWSIRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c1-23(2)11-17(29)19-20(13-7-3-4-8-15(13)24)27-28(21(19)14(23)12-25)22-26-16-9-5-6-10-18(16)30-22/h3-10,14H,11H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile?
1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile has a molecular weight of 416.48 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazole-7-carbonitrile is sourced from PubChem (CID 22732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).