4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C25H27NO5S — CID 123995758

IUPAC4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H27NO5S/c1-7-14-8-9-16(30-23-26-18-11-10-15(29-6)13-19(18)32-23)12-17(14)20-21(27)24(2,3)31-25(4,5)22(20)28/h8-13,20H,7H2,1-6H3
InChIKeyMMPUJENHDMZJJP-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.47
Rot. Bonds5

About 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123995758) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123995758
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H27NO5S/c1-7-14-8-9-16(30-23-26-18-11-10-15(29-6)13-19(18)32-23)12-17(14)20-21(27)24(2,3)31-25(4,5)22(20)28/h8-13,20H,7H2,1-6H3
InChIKeyMMPUJENHDMZJJP-UHFFFAOYSA-N
XLogP5.47
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
CID 123577163
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91211692
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 90848490
4-[5-(3,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123619543
4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91267003
4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91326260
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161
4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 90744023
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123383684

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123995758) is 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is MMPUJENHDMZJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-7-14-8-9-16(30-23-26-18-11-10-15(29-6)13-19(18)32-23)12-17(14)20-21(27)24(2,3)31-25(4,5)22(20)28/h8-13,20H,7H2,1-6H3.
What are the key properties of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 453.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).