2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole

C28H22N2OS — CID 58028244

IUPAC2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3cc(C)c4cc(-c5nc6ccc(C)cc6s5)cc(C)c4c3)oc2c1
InChIInChI=1S/C28H22N2OS/c1-15-5-7-23-25(9-15)31-27(29-23)19-11-17(3)22-14-20(12-18(4)21(22)13-19)28-30-24-8-6-16(2)10-26(24)32-28/h5-14H,1-4H3
InChIKeyNSLCUSGFCAQRFJ-UHFFFAOYSA-N
MW434.56 g/mol
LogP8.16
Rot. Bonds2

About 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole

2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole (PubChem CID 58028244) has the molecular formula C28H22N2OS and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole
PubChem CID58028244
Molecular FormulaC28H22N2OS
Molecular Weight434.56 g/mol
Exact Mass434.15
IUPAC Name2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3cc(C)c4cc(-c5nc6ccc(C)cc6s5)cc(C)c4c3)oc2c1
InChIInChI=1S/C28H22N2OS/c1-15-5-7-23-25(9-15)31-27(29-23)19-11-17(3)22-14-20(12-18(4)21(22)13-19)28-30-24-8-6-16(2)10-26(24)32-28/h5-14H,1-4H3
InChIKeyNSLCUSGFCAQRFJ-UHFFFAOYSA-N
XLogP8.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole (CID 58028244) is 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole is Cc1ccc2nc(-c3cc(C)c4cc(-c5nc6ccc(C)cc6s5)cc(C)c4c3)oc2c1.
What is the InChIKey of 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole?
The InChIKey is NSLCUSGFCAQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2OS/c1-15-5-7-23-25(9-15)31-27(29-23)19-11-17(3)22-14-20(12-18(4)21(22)13-19)28-30-24-8-6-16(2)10-26(24)32-28/h5-14H,1-4H3.
What are the key properties of 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole?
2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole has a molecular weight of 434.56 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 58028244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).