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

C30H18N2OS — CID 137052791

IUPAC2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1cccc2ccc(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)nc12
InChIInChI=1S/C30H18N2OS/c33-26-10-5-7-18-14-15-25(31-29(18)26)28-22-8-2-1-6-19(22)16-20-12-13-21(17-23(20)28)30-32-24-9-3-4-11-27(24)34-30/h1-17,33H
InChIKeyCMLHWQSMSJKKRR-UHFFFAOYSA-N
MW454.55 g/mol
LogP8.19
Rot. Bonds2

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

2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol (PubChem CID 137052791) has the molecular formula C30H18N2OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
PubChem CID137052791
Molecular FormulaC30H18N2OS
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1cccc2ccc(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)nc12
InChIInChI=1S/C30H18N2OS/c33-26-10-5-7-18-14-15-25(31-29(18)26)28-22-8-2-1-6-19(22)16-20-12-13-21(17-23(20)28)30-32-24-9-3-4-11-27(24)34-30/h1-17,33H
InChIKeyCMLHWQSMSJKKRR-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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Related Compounds

1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600510
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
CID 134596726
2-(2-phenylquinolin-8-yl)-1,3-benzothiazole
CID 174612697
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol (CID 137052791) is 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol is Oc1cccc2ccc(-c3c4ccccc4cc4ccc(-c5nc6ccccc6s5)cc34)nc12.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
The InChIKey is CMLHWQSMSJKKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2OS/c33-26-10-5-7-18-14-15-25(31-29(18)26)28-22-8-2-1-6-19(22)16-20-12-13-21(17-23(20)28)30-32-24-9-3-4-11-27(24)34-30/h1-17,33H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol?
2-[2-(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 2-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 137052791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).