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

C20H20N2O6S — CID 3763110

IUPAC2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1)C(=O)O
InChIInChI=1S/C20H20N2O6S/c1-3-4-15(20(25)26)22-18(23)9-27-12-5-6-13-17(7-12)28-8-14(19(13)24)16-10-29-11(2)21-16/h5-8,10,15H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyFELXDYZMOAIMQQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.97
Rot. Bonds8

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

2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid (PubChem CID 3763110) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
PubChem CID3763110
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1)C(=O)O
InChIInChI=1S/C20H20N2O6S/c1-3-4-15(20(25)26)22-18(23)9-27-12-5-6-13-17(7-12)28-8-14(19(13)24)16-10-29-11(2)21-16/h5-8,10,15H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyFELXDYZMOAIMQQ-UHFFFAOYSA-N
XLogP2.97
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
7-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 5408024
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 45369763
(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 124931752
N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 45371498
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
N-(1-hydroxy-4-methylpentan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 163082505
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 40816642
methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate
CID 23736537
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
2-(4-oxo-3-phenylchromen-7-yl)oxy-N-(2,4,6-trimethylphenyl)acetamide
CID 7641806
ethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23939473

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid (CID 3763110) is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid is CCCC(NC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1)C(=O)O.
What is the InChIKey of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The InChIKey is FELXDYZMOAIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-4-15(20(25)26)22-18(23)9-27-12-5-6-13-17(7-12)28-8-14(19(13)24)16-10-29-11(2)21-16/h5-8,10,15H,3-4,9H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid has a molecular weight of 416.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 3763110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).