ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate

C25H23NO5S — CID 4018235

IUPACethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cc2occ(-c3nc(-c4ccccc4)cs3)c(=O)c2cc1CC
InChIInChI=1S/C25H23NO5S/c1-4-16-11-18-22(12-21(16)31-15(3)25(28)29-5-2)30-13-19(23(18)27)24-26-20(14-32-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3
InChIKeyQNNJNFHKGUYUSY-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.48
Rot. Bonds7

About ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate

ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate (PubChem CID 4018235) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
PubChem CID4018235
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Nameethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cc2occ(-c3nc(-c4ccccc4)cs3)c(=O)c2cc1CC
InChIInChI=1S/C25H23NO5S/c1-4-16-11-18-22(12-21(16)31-15(3)25(28)29-5-2)30-13-19(23(18)27)24-26-20(14-32-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3
InChIKeyQNNJNFHKGUYUSY-UHFFFAOYSA-N
XLogP5.48
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate?
The IUPAC name of ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate (CID 4018235) is ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate is CCOC(=O)C(C)Oc1cc2occ(-c3nc(-c4ccccc4)cs3)c(=O)c2cc1CC.
What is the InChIKey of ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate?
The InChIKey is QNNJNFHKGUYUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-16-11-18-22(12-21(16)31-15(3)25(28)29-5-2)30-13-19(23(18)27)24-26-20(14-32-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate?
ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate has a molecular weight of 449.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 4018235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).