4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H23Cl2NO4S — CID 58061024

IUPAC4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H23Cl2NO4S/c1-6-12-7-8-14(30-22-27-19-16(26)9-13(25)10-17(19)32-22)11-15(12)18-20(28)23(2,3)31-24(4,5)21(18)29/h7-11,28H,6H2,1-5H3
InChIKeyUYTVVTWJMDGQAN-UHFFFAOYSA-N
MW492.42 g/mol
LogP7.38
Rot. Bonds4

About 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061024) has the molecular formula C24H23Cl2NO4S and a molecular weight of 492.42 g/mol. Its IUPAC name is 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061024
Molecular FormulaC24H23Cl2NO4S
Molecular Weight492.42 g/mol
Exact Mass491.07
IUPAC Name4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H23Cl2NO4S/c1-6-12-7-8-14(30-22-27-19-16(26)9-13(25)10-17(19)32-22)11-15(12)18-20(28)23(2,3)31-24(4,5)21(18)29/h7-11,28H,6H2,1-5H3
InChIKeyUYTVVTWJMDGQAN-UHFFFAOYSA-N
XLogP7.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061024) is 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nc3c(Cl)cc(Cl)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is UYTVVTWJMDGQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4S/c1-6-12-7-8-14(30-22-27-19-16(26)9-13(25)10-17(19)32-22)11-15(12)18-20(28)23(2,3)31-24(4,5)21(18)29/h7-11,28H,6H2,1-5H3.
What are the key properties of 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 492.42 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,6-dichloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).