6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one

C18H12FNO2S — CID 19019505

IUPAC6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(/C=C/c3nc4cc(F)ccc4s3)cc21
InChIInChI=1S/C18H12FNO2S/c19-12-3-5-17-14(10-12)20-18(23-17)6-2-11-1-4-16-13(9-11)15(21)7-8-22-16/h1-6,9-10H,7-8H2/b6-2+
InChIKeyORMWRPWLEPHMIZ-QHHAFSJGSA-N
MW325.36 g/mol
LogP4.57
Rot. Bonds2

About 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one

6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one (PubChem CID 19019505) has the molecular formula C18H12FNO2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
PubChem CID19019505
Molecular FormulaC18H12FNO2S
Molecular Weight325.36 g/mol
Exact Mass325.06
IUPAC Name6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(/C=C/c3nc4cc(F)ccc4s3)cc21
InChIInChI=1S/C18H12FNO2S/c19-12-3-5-17-14(10-12)20-18(23-17)6-2-11-1-4-16-13(9-11)15(21)7-8-22-16/h1-6,9-10H,7-8H2/b6-2+
InChIKeyORMWRPWLEPHMIZ-QHHAFSJGSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one (CID 19019505) is 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(/C=C/c3nc4cc(F)ccc4s3)cc21.
What is the InChIKey of 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The InChIKey is ORMWRPWLEPHMIZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H12FNO2S/c19-12-3-5-17-14(10-12)20-18(23-17)6-2-11-1-4-16-13(9-11)15(21)7-8-22-16/h1-6,9-10H,7-8H2/b6-2+.
What are the key properties of 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one has a molecular weight of 325.36 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 19019505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).