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

C17H19NOS — CID 62091839

IUPAC2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1cccc(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C17H19NOS/c1-10-6-5-7-12(11(10)2)16-18-13-8-17(3,4)9-14(19)15(13)20-16/h5-7H,8-9H2,1-4H3
InChIKeyDDIGKXPQIBMQSC-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.58
Rot. Bonds1

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

2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62091839) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62091839
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1cccc(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C17H19NOS/c1-10-6-5-7-12(11(10)2)16-18-13-8-17(3,4)9-14(19)15(13)20-16/h5-7H,8-9H2,1-4H3
InChIKeyDDIGKXPQIBMQSC-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 62091839) is 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is Cc1cccc(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is DDIGKXPQIBMQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-10-6-5-7-12(11(10)2)16-18-13-8-17(3,4)9-14(19)15(13)20-16/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 285.41 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62091839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).