benzo[e][1,3]benzoxazole;1,3-benzothiazole

C18H12N2OS — CID 67881799

IUPACbenzo[e][1,3]benzoxazole;1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1ocnc12.c1ccc2scnc2c1
InChIInChI=1S/C11H7NO.C7H5NS/c1-2-4-9-8(3-1)5-6-10-11(9)12-7-13-10;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-5H
InChIKeyGKTHCBWFPMJCHA-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.28
Rot. Bonds

About benzo[e][1,3]benzoxazole;1,3-benzothiazole

benzo[e][1,3]benzoxazole;1,3-benzothiazole (PubChem CID 67881799) has the molecular formula C18H12N2OS and a molecular weight of 304.37 g/mol. Its IUPAC name is benzo[e][1,3]benzoxazole;1,3-benzothiazole.

Molecular Properties

Compound Namebenzo[e][1,3]benzoxazole;1,3-benzothiazole
PubChem CID67881799
Molecular FormulaC18H12N2OS
Molecular Weight304.37 g/mol
Exact Mass304.07
IUPAC Namebenzo[e][1,3]benzoxazole;1,3-benzothiazole
SMILESc1ccc2c(c1)ccc1ocnc12.c1ccc2scnc2c1
InChIInChI=1S/C11H7NO.C7H5NS/c1-2-4-9-8(3-1)5-6-10-11(9)12-7-13-10;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-5H
InChIKeyGKTHCBWFPMJCHA-UHFFFAOYSA-N
XLogP5.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzo[e][1,3]benzoxazole;1,3-benzothiazole?
The IUPAC name of benzo[e][1,3]benzoxazole;1,3-benzothiazole (CID 67881799) is benzo[e][1,3]benzoxazole;1,3-benzothiazole.
What is the SMILES notation for benzo[e][1,3]benzoxazole;1,3-benzothiazole?
The canonical SMILES for benzo[e][1,3]benzoxazole;1,3-benzothiazole is c1ccc2c(c1)ccc1ocnc12.c1ccc2scnc2c1.
What is the InChIKey of benzo[e][1,3]benzoxazole;1,3-benzothiazole?
The InChIKey is GKTHCBWFPMJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO.C7H5NS/c1-2-4-9-8(3-1)5-6-10-11(9)12-7-13-10;1-2-4-7-6(3-1)8-5-9-7/h1-7H;1-5H.
What are the key properties of benzo[e][1,3]benzoxazole;1,3-benzothiazole?
benzo[e][1,3]benzoxazole;1,3-benzothiazole has a molecular weight of 304.37 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1,3]benzoxazole;1,3-benzothiazole is sourced from PubChem (CID 67881799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).