2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole

C27H17NS — CID 175107833

IUPAC2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc3cc2c1
InChIInChI=1S/C27H17NS/c1-2-7-21-17-24-22(16-20(21)6-1)8-5-9-23(24)18-12-14-19(15-13-18)27-28-25-10-3-4-11-26(25)29-27/h1-17H
InChIKeyAUQRATMEWULMNN-UHFFFAOYSA-N
MW387.51 g/mol
LogP7.94
Rot. Bonds2

About 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole

2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole (PubChem CID 175107833) has the molecular formula C27H17NS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
PubChem CID175107833
Molecular FormulaC27H17NS
Molecular Weight387.51 g/mol
Exact Mass387.11
IUPAC Name2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc3cc2c1
InChIInChI=1S/C27H17NS/c1-2-7-21-17-24-22(16-20(21)6-1)8-5-9-23(24)18-12-14-19(15-13-18)27-28-25-10-3-4-11-26(25)29-27/h1-17H
InChIKeyAUQRATMEWULMNN-UHFFFAOYSA-N
XLogP7.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole (CID 175107833) is 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole is c1ccc2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)cccc3cc2c1.
What is the InChIKey of 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole?
The InChIKey is AUQRATMEWULMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NS/c1-2-7-21-17-24-22(16-20(21)6-1)8-5-9-23(24)18-12-14-19(15-13-18)27-28-25-10-3-4-11-26(25)29-27/h1-17H.
What are the key properties of 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole?
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole has a molecular weight of 387.51 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 175107833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).