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

C15H13ClFNOS — CID 63088995

IUPAC2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3ccc(F)c(Cl)c3)nc2C1
InChIInChI=1S/C15H13ClFNOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-10(17)9(16)5-8/h3-5H,6-7H2,1-2H3
InChIKeyPCLXTJRQQIJYMD-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.76
Rot. Bonds1

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

2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 63088995) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID63088995
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3ccc(F)c(Cl)c3)nc2C1
InChIInChI=1S/C15H13ClFNOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-10(17)9(16)5-8/h3-5H,6-7H2,1-2H3
InChIKeyPCLXTJRQQIJYMD-UHFFFAOYSA-N
XLogP4.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 63447005
2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 107931853
2-(2,4-difluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62794949
2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 63446963
2-(2,5-dimethylthiophen-3-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032707
5,5-dimethyl-2-thiophen-2-yl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032657
2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62091839
2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62090246
5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one
CID 104806294
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 81492702
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 587874
2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one
CID 176990095

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 63088995) is 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(-c3ccc(F)c(Cl)c3)nc2C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is PCLXTJRQQIJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-10(17)9(16)5-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 309.79 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 63088995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).