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

C26H25NO3S — CID 91295041

IUPAC4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H25NO3S/c1-2-14-11-12-17(30-26-27-19-5-3-4-6-20(19)31-26)13-18(14)23-24(28)21-15-7-8-16(10-9-15)22(21)25(23)29/h3-6,11-13,15-16,21-23H,2,7-10H2,1H3
InChIKeyVMMXIMJXZGAOTQ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.94
Rot. Bonds4

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

4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 91295041) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID91295041
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H25NO3S/c1-2-14-11-12-17(30-26-27-19-5-3-4-6-20(19)31-26)13-18(14)23-24(28)21-15-7-8-16(10-9-15)22(21)25(23)29/h3-6,11-13,15-16,21-23H,2,7-10H2,1H3
InChIKeyVMMXIMJXZGAOTQ-UHFFFAOYSA-N
XLogP5.94
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.94
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-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 91295041) is 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is CCc1ccc(Oc2nc3ccccc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is VMMXIMJXZGAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-2-14-11-12-17(30-26-27-19-5-3-4-6-20(19)31-26)13-18(14)23-24(28)21-15-7-8-16(10-9-15)22(21)25(23)29/h3-6,11-13,15-16,21-23H,2,7-10H2,1H3.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 431.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 91295041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).