1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C17H17N3OS — CID 17027615

IUPAC1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17N3OS/c1-10-15-12(8-17(2,3)9-13(15)21)20(19-10)16-18-11-6-4-5-7-14(11)22-16/h4-7H,8-9H2,1-3H3
InChIKeyDMXBEZYZRXHZAY-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.95
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 17027615) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID17027615
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17N3OS/c1-10-15-12(8-17(2,3)9-13(15)21)20(19-10)16-18-11-6-4-5-7-14(11)22-16/h4-7H,8-9H2,1-3H3
InChIKeyDMXBEZYZRXHZAY-UHFFFAOYSA-N
XLogP3.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.95
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)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 17027615) is 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is DMXBEZYZRXHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-15-12(8-17(2,3)9-13(15)21)20(19-10)16-18-11-6-4-5-7-14(11)22-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.95, 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)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 17027615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).