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

C15H13ClFNO2S — CID 176990095

IUPAC2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CCc2nc(-c3cc(F)c(O)c(Cl)c3)sc2C1=O
InChIInChI=1S/C15H13ClFNO2S/c1-15(2)4-3-10-12(13(15)20)21-14(18-10)7-5-8(16)11(19)9(17)6-7/h5-6,19H,3-4H2,1-2H3
InChIKeyGZECJIDNTHXVOU-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.46
Rot. Bonds1

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

2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 176990095) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID176990095
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CCc2nc(-c3cc(F)c(O)c(Cl)c3)sc2C1=O
InChIInChI=1S/C15H13ClFNO2S/c1-15(2)4-3-10-12(13(15)20)21-14(18-10)7-5-8(16)11(19)9(17)6-7/h5-6,19H,3-4H2,1-2H3
InChIKeyGZECJIDNTHXVOU-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one (CID 176990095) is 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one is CC1(C)CCc2nc(-c3cc(F)c(O)c(Cl)c3)sc2C1=O.
What is the InChIKey of 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is GZECJIDNTHXVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c1-15(2)4-3-10-12(13(15)20)21-14(18-10)7-5-8(16)11(19)9(17)6-7/h5-6,19H,3-4H2,1-2H3.
What are the key properties of 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 325.79 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-6,6-dimethyl-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 176990095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).