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

C26H22N4OS — CID 22732908

IUPAC1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile
SMILESCC1(C)CC(=O)c2c(C3CC3c3ccccc3)nn(-c3nc4ccccc4s3)c2C1C#N
InChIInChI=1S/C26H22N4OS/c1-26(2)13-20(31)22-23(17-12-16(17)15-8-4-3-5-9-15)29-30(24(22)18(26)14-27)25-28-19-10-6-7-11-21(19)32-25/h3-11,16-18H,12-13H2,1-2H3
InChIKeyKEBCUPBDELFPBJ-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.97
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile (PubChem CID 22732908) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile
PubChem CID22732908
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile
SMILESCC1(C)CC(=O)c2c(C3CC3c3ccccc3)nn(-c3nc4ccccc4s3)c2C1C#N
InChIInChI=1S/C26H22N4OS/c1-26(2)13-20(31)22-23(17-12-16(17)15-8-4-3-5-9-15)29-30(24(22)18(26)14-27)25-28-19-10-6-7-11-21(19)32-25/h3-11,16-18H,12-13H2,1-2H3
InChIKeyKEBCUPBDELFPBJ-UHFFFAOYSA-N
XLogP5.97
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile with MolForge

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Related Compounds

(4R)-1-(1,3-benzothiazol-2-yl)-3,7-dimethyl-4-(4-methylphenyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92702191
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889031
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
CID 16584404
(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135952053

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile (CID 22732908) is 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile is CC1(C)CC(=O)c2c(C3CC3c3ccccc3)nn(-c3nc4ccccc4s3)c2C1C#N.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile?
The InChIKey is KEBCUPBDELFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-26(2)13-20(31)22-23(17-12-16(17)15-8-4-3-5-9-15)29-30(24(22)18(26)14-27)25-28-19-10-6-7-11-21(19)32-25/h3-11,16-18H,12-13H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile?
1-(1,3-benzothiazol-2-yl)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile has a molecular weight of 438.56 g/mol, XLogP of 5.97, 3 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)-6,6-dimethyl-4-oxo-3-(2-phenylcyclopropyl)-5,7-dihydroindazole-7-carbonitrile is sourced from PubChem (CID 22732908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).