methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate

C19H20N2O4S — CID 101152219

IUPACmethyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate
SMILESCCN(CC)c1ccc2cc(-c3nc(CC(=O)OC)cs3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O4S/c1-4-21(5-2)14-7-6-12-8-15(19(23)25-16(12)10-14)18-20-13(11-26-18)9-17(22)24-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyKXUHDMCLDKCVTC-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.48
Rot. Bonds6

About methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 101152219) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate
PubChem CID101152219
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate
SMILESCCN(CC)c1ccc2cc(-c3nc(CC(=O)OC)cs3)c(=O)oc2c1
InChIInChI=1S/C19H20N2O4S/c1-4-21(5-2)14-7-6-12-8-15(19(23)25-16(12)10-14)18-20-13(11-26-18)9-17(22)24-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyKXUHDMCLDKCVTC-UHFFFAOYSA-N
XLogP3.48
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate (CID 101152219) is methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate is CCN(CC)c1ccc2cc(-c3nc(CC(=O)OC)cs3)c(=O)oc2c1.
What is the InChIKey of methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KXUHDMCLDKCVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-21(5-2)14-7-6-12-8-15(19(23)25-16(12)10-14)18-20-13(11-26-18)9-17(22)24-3/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 101152219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).