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

C13H10ClNOS — CID 50988845

IUPAC2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccc(Cl)cc3)sc21
InChIInChI=1S/C13H10ClNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2
InChIKeyXXCCTQYLMPIBBY-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.98
Rot. Bonds1

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

2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 50988845) has the molecular formula C13H10ClNOS and a molecular weight of 263.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID50988845
Molecular FormulaC13H10ClNOS
Molecular Weight263.75 g/mol
Exact Mass263.02
IUPAC Name2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccc(Cl)cc3)sc21
InChIInChI=1S/C13H10ClNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2
InChIKeyXXCCTQYLMPIBBY-UHFFFAOYSA-N
XLogP3.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 50988845) is 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3ccc(Cl)cc3)sc21.
What is the InChIKey of 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is XXCCTQYLMPIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2.
What are the key properties of 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 263.75 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 50988845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).