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

C18H12FNO2S — CID 19019514

IUPAC6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
SMILESC=C(c1ccc2c(c1)C(=O)CCO2)c1nc2cc(F)ccc2s1
InChIInChI=1S/C18H12FNO2S/c1-10(18-20-14-9-12(19)3-5-17(14)23-18)11-2-4-16-13(8-11)15(21)6-7-22-16/h2-5,8-9H,1,6-7H2
InChIKeyIXSCSQMWMFIRMV-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.46
Rot. Bonds2

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

6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one (PubChem CID 19019514) has the molecular formula C18H12FNO2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
PubChem CID19019514
Molecular FormulaC18H12FNO2S
Molecular Weight325.36 g/mol
Exact Mass325.06
IUPAC Name6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one
SMILESC=C(c1ccc2c(c1)C(=O)CCO2)c1nc2cc(F)ccc2s1
InChIInChI=1S/C18H12FNO2S/c1-10(18-20-14-9-12(19)3-5-17(14)23-18)11-2-4-16-13(8-11)15(21)6-7-22-16/h2-5,8-9H,1,6-7H2
InChIKeyIXSCSQMWMFIRMV-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one (CID 19019514) is 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one is C=C(c1ccc2c(c1)C(=O)CCO2)c1nc2cc(F)ccc2s1.
What is the InChIKey of 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
The InChIKey is IXSCSQMWMFIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO2S/c1-10(18-20-14-9-12(19)3-5-17(14)23-18)11-2-4-16-13(8-11)15(21)6-7-22-16/h2-5,8-9H,1,6-7H2.
What are the key properties of 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one?
6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one has a molecular weight of 325.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 19019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).