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

C15H13Cl2NOS — CID 63446963

IUPAC2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3cccc(Cl)c3Cl)nc2C1
InChIInChI=1S/C15H13Cl2NOS/c1-15(2)6-10-13(11(19)7-15)20-14(18-10)8-4-3-5-9(16)12(8)17/h3-5H,6-7H2,1-2H3
InChIKeyCOWWLICZSKNKNH-UHFFFAOYSA-N
MW326.25 g/mol
LogP5.27
Rot. Bonds1

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

2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 63446963) has the molecular formula C15H13Cl2NOS and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID63446963
Molecular FormulaC15H13Cl2NOS
Molecular Weight326.25 g/mol
Exact Mass325.01
IUPAC Name2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3cccc(Cl)c3Cl)nc2C1
InChIInChI=1S/C15H13Cl2NOS/c1-15(2)6-10-13(11(19)7-15)20-14(18-10)8-4-3-5-9(16)12(8)17/h3-5H,6-7H2,1-2H3
InChIKeyCOWWLICZSKNKNH-UHFFFAOYSA-N
XLogP5.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 63446963) is 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(-c3cccc(Cl)c3Cl)nc2C1.
What is the InChIKey of 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is COWWLICZSKNKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NOS/c1-15(2)6-10-13(11(19)7-15)20-14(18-10)8-4-3-5-9(16)12(8)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 326.25 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 63446963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).