2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole

C32H24N2OS — CID 58028253

IUPAC2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1
InChIInChI=1S/C32H24N2OS/c1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32/h5-16H,1-4H3
InChIKeyWDRDDIAGMXBIDR-UHFFFAOYSA-N
MW484.62 g/mol
LogP9.31
Rot. Bonds2

About 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole

2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole (PubChem CID 58028253) has the molecular formula C32H24N2OS and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole
PubChem CID58028253
Molecular FormulaC32H24N2OS
Molecular Weight484.62 g/mol
Exact Mass484.16
IUPAC Name2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1
InChIInChI=1S/C32H24N2OS/c1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32/h5-16H,1-4H3
InChIKeyWDRDDIAGMXBIDR-UHFFFAOYSA-N
XLogP9.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole (CID 58028253) is 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1.
What is the InChIKey of 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole?
The InChIKey is WDRDDIAGMXBIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2OS/c1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32/h5-16H,1-4H3.
What are the key properties of 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole?
2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole has a molecular weight of 484.62 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 58028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).