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

C16H17NOS — CID 55182286

IUPAC2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(c1ccccc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C16H17NOS/c1-16(2,11-7-4-3-5-8-11)15-17-12-9-6-10-13(18)14(12)19-15/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyXXQMLRIYIFUBGM-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.99
Rot. Bonds2

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

2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 55182286) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID55182286
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(c1ccccc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C16H17NOS/c1-16(2,11-7-4-3-5-8-11)15-17-12-9-6-10-13(18)14(12)19-15/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyXXQMLRIYIFUBGM-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 55182286) is 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is CC(C)(c1ccccc1)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is XXQMLRIYIFUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-16(2,11-7-4-3-5-8-11)15-17-12-9-6-10-13(18)14(12)19-15/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 271.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 55182286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).