ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate

C18H17NO5S — CID 1082196

IUPACethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIInChI=1S/C18H17NO5S/c1-4-22-15(20)8-23-12-5-10(2)16-14(6-12)24-7-13(17(16)21)18-19-11(3)9-25-18/h5-7,9H,4,8H2,1-3H3
InChIKeyPEVDHGMJFRLHBT-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate

ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 1082196) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate
PubChem CID1082196
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Nameethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIInChI=1S/C18H17NO5S/c1-4-22-15(20)8-23-12-5-10(2)16-14(6-12)24-7-13(17(16)21)18-19-11(3)9-25-18/h5-7,9H,4,8H2,1-3H3
InChIKeyPEVDHGMJFRLHBT-UHFFFAOYSA-N
XLogP3.48
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate (CID 1082196) is ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate is CCOC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1.
What is the InChIKey of ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is PEVDHGMJFRLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-4-22-15(20)8-23-12-5-10(2)16-14(6-12)24-7-13(17(16)21)18-19-11(3)9-25-18/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate?
ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 359.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1082196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).