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

C24H24ClNO4S — CID 58061301

IUPAC4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO4S/c1-6-13-7-9-15(29-22-26-17-11-14(25)8-10-18(17)31-22)12-16(13)19-20(27)23(2,3)30-24(4,5)21(19)28/h7-12,27H,6H2,1-5H3
InChIKeyIKCALCAWNRIEOK-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.73
Rot. Bonds4

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

4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061301) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061301
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO4S/c1-6-13-7-9-15(29-22-26-17-11-14(25)8-10-18(17)31-22)12-16(13)19-20(27)23(2,3)30-24(4,5)21(19)28/h7-12,27H,6H2,1-5H3
InChIKeyIKCALCAWNRIEOK-UHFFFAOYSA-N
XLogP6.73
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-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 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061301) is 4-[5-[(5-chloro-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-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is IKCALCAWNRIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-6-13-7-9-15(29-22-26-17-11-14(25)8-10-18(17)31-22)12-16(13)19-20(27)23(2,3)30-24(4,5)21(19)28/h7-12,27H,6H2,1-5H3.
What are the key properties of 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 457.98 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).