5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol

C30H18N2OS — CID 89211588

IUPAC5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12
InChIInChI=1S/C30H18N2OS/c33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30/h1-17,33H
InChIKeyHBOPNYXNQHJMCS-UHFFFAOYSA-N
MW454.55 g/mol
LogP8.19
Rot. Bonds2

About 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol

5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol (PubChem CID 89211588) has the molecular formula C30H18N2OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
PubChem CID89211588
Molecular FormulaC30H18N2OS
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC Name5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12
InChIInChI=1S/C30H18N2OS/c33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30/h1-17,33H
InChIKeyHBOPNYXNQHJMCS-UHFFFAOYSA-N
XLogP8.19
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol (CID 89211588) is 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol is Oc1ccc(-c2c3ccccc3cc3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12.
What is the InChIKey of 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The InChIKey is HBOPNYXNQHJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2OS/c33-26-14-13-23(24-8-5-15-31-29(24)26)28-21-7-2-1-6-18(21)16-20-17-19(11-12-22(20)28)30-32-25-9-3-4-10-27(25)34-30/h1-17,33H.
What are the key properties of 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol has a molecular weight of 454.55 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 89211588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).