4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one

C14H11NO2S — CID 6474289

IUPAC4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one
SMILESO=c1occ(/C=C\C2=NCCS2)c2ccccc12
InChIInChI=1S/C14H11NO2S/c16-14-12-4-2-1-3-11(12)10(9-17-14)5-6-13-15-7-8-18-13/h1-6,9H,7-8H2/b6-5-
InChIKeySTJYZXIVZMDPBP-WAYWQWQTSA-N
MW257.31 g/mol
LogP2.95
Rot. Bonds2

About 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one

4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one (PubChem CID 6474289) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one.

Molecular Properties

Compound Name4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one
PubChem CID6474289
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one
SMILESO=c1occ(/C=C\C2=NCCS2)c2ccccc12
InChIInChI=1S/C14H11NO2S/c16-14-12-4-2-1-3-11(12)10(9-17-14)5-6-13-15-7-8-18-13/h1-6,9H,7-8H2/b6-5-
InChIKeySTJYZXIVZMDPBP-WAYWQWQTSA-N
XLogP2.95
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one?
The IUPAC name of 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one (CID 6474289) is 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one.
What is the SMILES notation for 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one?
The canonical SMILES for 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one is O=c1occ(/C=C\C2=NCCS2)c2ccccc12.
What is the InChIKey of 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one?
The InChIKey is STJYZXIVZMDPBP-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-14-12-4-2-1-3-11(12)10(9-17-14)5-6-13-15-7-8-18-13/h1-6,9H,7-8H2/b6-5-.
What are the key properties of 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one?
4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one has a molecular weight of 257.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethenyl]isochromen-1-one is sourced from PubChem (CID 6474289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).