2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole

C18H13NO2S — CID 6224077

IUPAC2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
SMILESCOc1cccc2cc(/C=C/c3nc4ccccc4s3)oc12
InChIInChI=1S/C18H13NO2S/c1-20-15-7-4-5-12-11-13(21-18(12)15)9-10-17-19-14-6-2-3-8-16(14)22-17/h2-11H,1H3/b10-9+
InChIKeySVHQWJATUUVXNA-MDZDMXLPSA-N
MW307.37 g/mol
LogP5.22
Rot. Bonds3

About 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 6224077) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID6224077
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
SMILESCOc1cccc2cc(/C=C/c3nc4ccccc4s3)oc12
InChIInChI=1S/C18H13NO2S/c1-20-15-7-4-5-12-11-13(21-18(12)15)9-10-17-19-14-6-2-3-8-16(14)22-17/h2-11H,1H3/b10-9+
InChIKeySVHQWJATUUVXNA-MDZDMXLPSA-N
XLogP5.22
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole (CID 6224077) is 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole is COc1cccc2cc(/C=C/c3nc4ccccc4s3)oc12.
What is the InChIKey of 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is SVHQWJATUUVXNA-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13NO2S/c1-20-15-7-4-5-12-11-13(21-18(12)15)9-10-17-19-14-6-2-3-8-16(14)22-17/h2-11H,1H3/b10-9+.
What are the key properties of 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 307.37 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6224077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).