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

C26H24N2O5S — CID 58061573

IUPAC4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24N2O5S/c1-2-13-7-9-17(33-26-27-19-10-8-16(28(31)32)11-20(19)34-26)12-18(13)23-24(29)21-14-3-4-15(6-5-14)22(21)25(23)30/h7-12,14-15,21-22,29H,2-6H2,1H3
InChIKeyCFAZSPPGUYVHBE-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.46
Rot. Bonds5

About 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

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 (PubChem CID 58061573) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58061573
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24N2O5S/c1-2-13-7-9-17(33-26-27-19-10-8-16(28(31)32)11-20(19)34-26)12-18(13)23-24(29)21-14-3-4-15(6-5-14)22(21)25(23)30/h7-12,14-15,21-22,29H,2-6H2,1H3
InChIKeyCFAZSPPGUYVHBE-UHFFFAOYSA-N
XLogP6.46
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(Oc2nc3ccc([N+](=O)[O-])cc3s2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 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?
The InChIKey is CFAZSPPGUYVHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-2-13-7-9-17(33-26-27-19-10-8-16(28(31)32)11-20(19)34-26)12-18(13)23-24(29)21-14-3-4-15(6-5-14)22(21)25(23)30/h7-12,14-15,21-22,29H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).