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

C17H16BrN3OS — CID 162672943

IUPAC1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C17H16BrN3OS/c1-9-13-11(22)8-17(2,3)15(18)14(13)21(20-9)16-19-10-6-4-5-7-12(10)23-16/h4-7,15H,8H2,1-3H3
InChIKeyYBUDPQRBMXRZMH-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.84
Rot. Bonds1

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

1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 162672943) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID162672943
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C17H16BrN3OS/c1-9-13-11(22)8-17(2,3)15(18)14(13)21(20-9)16-19-10-6-4-5-7-12(10)23-16/h4-7,15H,8H2,1-3H3
InChIKeyYBUDPQRBMXRZMH-UHFFFAOYSA-N
XLogP4.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 162672943) is 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is YBUDPQRBMXRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-9-13-11(22)8-17(2,3)15(18)14(13)21(20-9)16-19-10-6-4-5-7-12(10)23-16/h4-7,15H,8H2,1-3H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(1,3-benzothiazol-2-yl)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 390.31 g/mol, XLogP of 4.84, 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)-7-bromo-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 162672943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).