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

C15H15NOS — CID 62078251

IUPAC2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1cc(C)cc(-c2nc3c(s2)C(=O)CCC3)c1
InChIInChI=1S/C15H15NOS/c1-9-6-10(2)8-11(7-9)15-16-12-4-3-5-13(17)14(12)18-15/h6-8H,3-5H2,1-2H3
InChIKeyUCUGCLLDFQDMJB-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.95
Rot. Bonds1

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

2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62078251) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62078251
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCc1cc(C)cc(-c2nc3c(s2)C(=O)CCC3)c1
InChIInChI=1S/C15H15NOS/c1-9-6-10(2)8-11(7-9)15-16-12-4-3-5-13(17)14(12)18-15/h6-8H,3-5H2,1-2H3
InChIKeyUCUGCLLDFQDMJB-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62078251) is 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is Cc1cc(C)cc(-c2nc3c(s2)C(=O)CCC3)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is UCUGCLLDFQDMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-9-6-10(2)8-11(7-9)15-16-12-4-3-5-13(17)14(12)18-15/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 257.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62078251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).