5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol

C39H23N3O2S — CID 136502659

IUPAC5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12
InChIInChI=1S/C39H23N3O2S/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39/h1-21,43-44H
InChIKeyPXHAUAPEPJRRMB-UHFFFAOYSA-N
MW597.70 g/mol
LogP10.11
Rot. Bonds3

About 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol

5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol (PubChem CID 136502659) has the molecular formula C39H23N3O2S and a molecular weight of 597.70 g/mol. Its IUPAC name is 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
PubChem CID136502659
Molecular FormulaC39H23N3O2S
Molecular Weight597.70 g/mol
Exact Mass597.15
IUPAC Name5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12
InChIInChI=1S/C39H23N3O2S/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39/h1-21,43-44H
InChIKeyPXHAUAPEPJRRMB-UHFFFAOYSA-N
XLogP10.11
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol (CID 136502659) is 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol is Oc1ccc(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2cccnc12.
What is the InChIKey of 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The InChIKey is PXHAUAPEPJRRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O2S/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39/h1-21,43-44H.
What are the key properties of 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol has a molecular weight of 597.70 g/mol, XLogP of 10.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzothiazol-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 136502659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).