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

C22H20N4OS — CID 30328683

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)cc(Nc2nn(-c3nc4ccccc4s3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C22H20N4OS/c1-13-10-14(2)12-15(11-13)23-21-20-17(7-5-8-18(20)27)26(25-21)22-24-16-6-3-4-9-19(16)28-22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,23,25)
InChIKeyFDPGSOYCGRXGJY-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.36
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 30328683) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
PubChem CID30328683
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)cc(Nc2nn(-c3nc4ccccc4s3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C22H20N4OS/c1-13-10-14(2)12-15(11-13)23-21-20-17(7-5-8-18(20)27)26(25-21)22-24-16-6-3-4-9-19(16)28-22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,23,25)
InChIKeyFDPGSOYCGRXGJY-UHFFFAOYSA-N
XLogP5.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one (CID 30328683) is 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)cc(Nc2nn(-c3nc4ccccc4s3)c3c2C(=O)CCC3)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is FDPGSOYCGRXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-13-10-14(2)12-15(11-13)23-21-20-17(7-5-8-18(20)27)26(25-21)22-24-16-6-3-4-9-19(16)28-22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,23,25).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 388.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 30328683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).