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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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
CID 59412760
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
CID 164939140
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-[4-(4-fluorophenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056267
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860

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).