2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one

C17H19NOS — CID 59128829

IUPAC2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(C)c1nc2c(s1)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C17H19NOS/c1-17(2,3)16-18-13-9-12(10-14(19)15(13)20-16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyKNHYEILFCOTUDU-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.35
Rot. Bonds1

About 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 59128829) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID59128829
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(C)c1nc2c(s1)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C17H19NOS/c1-17(2,3)16-18-13-9-12(10-14(19)15(13)20-16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyKNHYEILFCOTUDU-UHFFFAOYSA-N
XLogP4.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 102547313
2-methoxy-N-(7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide
CID 3200265
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033826
(7R)-2-amino-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 738767
2-(2-phenylpropan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 55182286
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
N-[(7S)-7-(4-tert-butylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2044089
(7R)-2-(benzylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 713042
1-tert-butyl-4-phenylpiperidine-2,6-dione
CID 59551400
2-amino-4-(methoxymethyl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 69451972

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 59128829) is 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is CC(C)(C)c1nc2c(s1)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is KNHYEILFCOTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-17(2,3)16-18-13-9-12(10-14(19)15(13)20-16)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 285.41 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 59128829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).