2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid

C21H22N2O6S — CID 91927915

IUPAC2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(CC)C(=O)O
InChIInChI=1S/C21H22N2O6S/c1-4-12-6-13-17(28-8-14(19(13)25)20-22-11(3)10-30-20)7-16(12)29-9-18(24)23-15(5-2)21(26)27/h6-8,10,15H,4-5,9H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyLBIWNLDRZSDEIZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.15
Rot. Bonds8

About 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid

2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid (PubChem CID 91927915) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
PubChem CID91927915
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(CC)C(=O)O
InChIInChI=1S/C21H22N2O6S/c1-4-12-6-13-17(28-8-14(19(13)25)20-22-11(3)10-30-20)7-16(12)29-9-18(24)23-15(5-2)21(26)27/h6-8,10,15H,4-5,9H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyLBIWNLDRZSDEIZ-UHFFFAOYSA-N
XLogP3.15
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid (CID 91927915) is 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid?
The InChIKey is LBIWNLDRZSDEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-4-12-6-13-17(28-8-14(19(13)25)20-22-11(3)10-30-20)7-16(12)29-9-18(24)23-15(5-2)21(26)27/h6-8,10,15H,4-5,9H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid?
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid has a molecular weight of 430.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 91927915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).