2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole

C32H21NS — CID 59412760

IUPAC2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)sc2c1
InChIInChI=1S/C32H21NS/c1-20-9-16-30-31(17-20)34-32(33-30)22-12-10-21(11-13-22)26-7-4-8-27-28(26)15-14-25-18-23-5-2-3-6-24(23)19-29(25)27/h2-19H,1H3
InChIKeyZKCYKCRQGPSCBX-UHFFFAOYSA-N
MW451.59 g/mol
LogP9.40
Rot. Bonds2

About 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole

2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole (PubChem CID 59412760) has the molecular formula C32H21NS and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
PubChem CID59412760
Molecular FormulaC32H21NS
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC Name2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)sc2c1
InChIInChI=1S/C32H21NS/c1-20-9-16-30-31(17-20)34-32(33-30)22-12-10-21(11-13-22)26-7-4-8-27-28(26)15-14-25-18-23-5-2-3-6-24(23)19-29(25)27/h2-19H,1H3
InChIKeyZKCYKCRQGPSCBX-UHFFFAOYSA-N
XLogP9.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole (CID 59412760) is 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)sc2c1.
What is the InChIKey of 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole?
The InChIKey is ZKCYKCRQGPSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NS/c1-20-9-16-30-31(17-20)34-32(33-30)22-12-10-21(11-13-22)26-7-4-8-27-28(26)15-14-25-18-23-5-2-3-6-24(23)19-29(25)27/h2-19H,1H3.
What are the key properties of 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole?
2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole has a molecular weight of 451.59 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 59412760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).