4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

C27H27NO4S — CID 91211692

IUPAC4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H27NO4S/c1-3-14-8-9-18(32-27-28-20-11-10-17(31-2)13-21(20)33-27)12-19(14)24-25(29)22-15-4-5-16(7-6-15)23(22)26(24)30/h8-13,15-16,22-24H,3-7H2,1-2H3
InChIKeyIHROAOCZBZBWCW-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.95
Rot. Bonds5

About 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 91211692) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID91211692
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H27NO4S/c1-3-14-8-9-18(32-27-28-20-11-10-17(31-2)13-21(20)33-27)12-19(14)24-25(29)22-15-4-5-16(7-6-15)23(22)26(24)30/h8-13,15-16,22-24H,3-7H2,1-2H3
InChIKeyIHROAOCZBZBWCW-UHFFFAOYSA-N
XLogP5.95
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
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]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123995758
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91370093
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 90789385
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91246969
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061573
N-methoxy-2-[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]propanamide
CID 126644718
CID 158604119
CID 158604119
(6-methoxy-1,3-benzothiazol-2-yl)oxy-methylphosphinic acid
CID 175512314
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 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) is 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is CCc1ccc(Oc2nc3ccc(OC)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is IHROAOCZBZBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-3-14-8-9-18(32-27-28-20-11-10-17(31-2)13-21(20)33-27)12-19(14)24-25(29)22-15-4-5-16(7-6-15)23(22)26(24)30/h8-13,15-16,22-24H,3-7H2,1-2H3.
What are the key properties of 4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 461.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 91211692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).