2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C17H19NOS — CID 62078591

IUPAC2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(C)c1ccc(-c2nc3c(s2)C(=O)CCC3)cc1
InChIInChI=1S/C17H19NOS/c1-17(2,3)12-9-7-11(8-10-12)16-18-13-5-4-6-14(19)15(13)20-16/h7-10H,4-6H2,1-3H3
InChIKeyPKUCITAWACKHPA-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.63
Rot. Bonds1

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

2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62078591) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62078591
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCC(C)(C)c1ccc(-c2nc3c(s2)C(=O)CCC3)cc1
InChIInChI=1S/C17H19NOS/c1-17(2,3)12-9-7-11(8-10-12)16-18-13-5-4-6-14(19)15(13)20-16/h7-10H,4-6H2,1-3H3
InChIKeyPKUCITAWACKHPA-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62078591) is 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is CC(C)(C)c1ccc(-c2nc3c(s2)C(=O)CCC3)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is PKUCITAWACKHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-17(2,3)12-9-7-11(8-10-12)16-18-13-5-4-6-14(19)15(13)20-16/h7-10H,4-6H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 285.41 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).