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

C34H28N2OS — CID 58028232

IUPAC2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4cc5c(C)c(-c6nc7cc(C)c(C)cc7s6)ccc5cc4c3C)oc2cc1C
InChIInChI=1S/C34H28N2OS/c1-17-11-29-31(13-19(17)3)37-33(35-29)25-9-7-23-16-28-22(6)26(10-8-24(28)15-27(23)21(25)5)34-36-30-12-18(2)20(4)14-32(30)38-34/h7-16H,1-6H3
InChIKeyKKGBFQWCPFGXJG-UHFFFAOYSA-N
MW512.68 g/mol
LogP9.93
Rot. Bonds2

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

2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 58028232) has the molecular formula C34H28N2OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID58028232
Molecular FormulaC34H28N2OS
Molecular Weight512.68 g/mol
Exact Mass512.19
IUPAC Name2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4cc5c(C)c(-c6nc7cc(C)c(C)cc7s6)ccc5cc4c3C)oc2cc1C
InChIInChI=1S/C34H28N2OS/c1-17-11-29-31(13-19(17)3)37-33(35-29)25-9-7-23-16-28-22(6)26(10-8-24(28)15-27(23)21(25)5)34-36-30-12-18(2)20(4)14-32(30)38-34/h7-16H,1-6H3
InChIKeyKKGBFQWCPFGXJG-UHFFFAOYSA-N
XLogP9.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 59.93
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole (CID 58028232) is 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(-c3ccc4cc5c(C)c(-c6nc7cc(C)c(C)cc7s6)ccc5cc4c3C)oc2cc1C.
What is the InChIKey of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is KKGBFQWCPFGXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2OS/c1-17-11-29-31(13-19(17)3)37-33(35-29)25-9-7-23-16-28-22(6)26(10-8-24(28)15-27(23)21(25)5)34-36-30-12-18(2)20(4)14-32(30)38-34/h7-16H,1-6H3.
What are the key properties of 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 512.68 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 58028232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).