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

C28H16F6N2OS — CID 58028267

IUPAC2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccc(C(F)(F)F)cc3o2)ccc2c(C)c(-c3nc4ccc(C(F)(F)F)cc4s3)ccc12
InChIInChI=1S/C28H16F6N2OS/c1-13-17-6-8-20(26-36-22-10-4-16(28(32,33)34)12-24(22)38-26)14(2)18(17)5-7-19(13)25-35-21-9-3-15(27(29,30)31)11-23(21)37-25/h3-12H,1-2H3
InChIKeyPNPYKJDRJADKEL-UHFFFAOYSA-N
MW542.50 g/mol
LogP9.58
Rot. Bonds2

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

2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 58028267) has the molecular formula C28H16F6N2OS and a molecular weight of 542.50 g/mol. Its IUPAC name is 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
PubChem CID58028267
Molecular FormulaC28H16F6N2OS
Molecular Weight542.50 g/mol
Exact Mass542.09
IUPAC Name2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(-c2nc3ccc(C(F)(F)F)cc3o2)ccc2c(C)c(-c3nc4ccc(C(F)(F)F)cc4s3)ccc12
InChIInChI=1S/C28H16F6N2OS/c1-13-17-6-8-20(26-36-22-10-4-16(28(32,33)34)12-24(22)38-26)14(2)18(17)5-7-19(13)25-35-21-9-3-15(27(29,30)31)11-23(21)37-25/h3-12H,1-2H3
InChIKeyPNPYKJDRJADKEL-UHFFFAOYSA-N
XLogP9.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole (CID 58028267) is 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is Cc1c(-c2nc3ccc(C(F)(F)F)cc3o2)ccc2c(C)c(-c3nc4ccc(C(F)(F)F)cc4s3)ccc12.
What is the InChIKey of 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is PNPYKJDRJADKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N2OS/c1-13-17-6-8-20(26-36-22-10-4-16(28(32,33)34)12-24(22)38-26)14(2)18(17)5-7-19(13)25-35-21-9-3-15(27(29,30)31)11-23(21)37-25/h3-12H,1-2H3.
What are the key properties of 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole?
2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 542.50 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 58028267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).