2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole

C34H20N2OS — CID 126544820

IUPAC2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c3ccccc3c2)c2cc(-c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C34H20N2OS/c1-2-10-25-22(8-1)18-24(20-28(25)33-35-29-12-3-5-14-31(29)37-33)26-11-7-9-21-16-17-23(19-27(21)26)34-36-30-13-4-6-15-32(30)38-34/h1-20H
InChIKeyWOEMLNWSHFJEQW-UHFFFAOYSA-N
MW504.61 g/mol
LogP9.74
Rot. Bonds3

About 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole

2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 126544820) has the molecular formula C34H20N2OS and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole
PubChem CID126544820
Molecular FormulaC34H20N2OS
Molecular Weight504.61 g/mol
Exact Mass504.13
IUPAC Name2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole
SMILESc1cc(-c2cc(-c3nc4ccccc4o3)c3ccccc3c2)c2cc(-c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C34H20N2OS/c1-2-10-25-22(8-1)18-24(20-28(25)33-35-29-12-3-5-14-31(29)37-33)26-11-7-9-21-16-17-23(19-27(21)26)34-36-30-13-4-6-15-32(30)38-34/h1-20H
InChIKeyWOEMLNWSHFJEQW-UHFFFAOYSA-N
XLogP9.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole (CID 126544820) is 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole is c1cc(-c2cc(-c3nc4ccccc4o3)c3ccccc3c2)c2cc(-c3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is WOEMLNWSHFJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2OS/c1-2-10-25-22(8-1)18-24(20-28(25)33-35-29-12-3-5-14-31(29)37-33)26-11-7-9-21-16-17-23(19-27(21)26)34-36-30-13-4-6-15-32(30)38-34/h1-20H.
What are the key properties of 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole?
2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 504.61 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(1,3-benzothiazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 126544820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).