4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

C26H24ClNO3S — CID 91370093

IUPAC4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3c(Cl)cccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24ClNO3S/c1-2-13-10-11-16(31-26-28-23-18(27)4-3-5-19(23)32-26)12-17(13)22-24(29)20-14-6-7-15(9-8-14)21(20)25(22)30/h3-5,10-12,14-15,20-22H,2,6-9H2,1H3
InChIKeyXFOGZIGECYIGNI-UHFFFAOYSA-N
MW466.00 g/mol
LogP6.59
Rot. Bonds4

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

4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 91370093) has the molecular formula C26H24ClNO3S and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID91370093
Molecular FormulaC26H24ClNO3S
Molecular Weight466.00 g/mol
Exact Mass465.12
IUPAC Name4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3c(Cl)cccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24ClNO3S/c1-2-13-10-11-16(31-26-28-23-18(27)4-3-5-19(23)32-26)12-17(13)22-24(29)20-14-6-7-15(9-8-14)21(20)25(22)30/h3-5,10-12,14-15,20-22H,2,6-9H2,1H3
InChIKeyXFOGZIGECYIGNI-UHFFFAOYSA-N
XLogP6.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 91370093) is 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is CCc1ccc(Oc2nc3c(Cl)cccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is XFOGZIGECYIGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3S/c1-2-13-10-11-16(31-26-28-23-18(27)4-3-5-19(23)32-26)12-17(13)22-24(29)20-14-6-7-15(9-8-14)21(20)25(22)30/h3-5,10-12,14-15,20-22H,2,6-9H2,1H3.
What are the key properties of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 466.00 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 91370093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).