methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate

C22H20N2O5S — CID 71292783

IUPACmethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C22H20N2O5S/c1-27-20(25)13-23-21(26)19-12-24-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-12,17H,7,9,13H2,1H3,(H,23,26)
InChIKeyKBOXFXYPAYYZHI-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.90
Rot. Bonds6

About methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate

methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate (PubChem CID 71292783) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate
PubChem CID71292783
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C22H20N2O5S/c1-27-20(25)13-23-21(26)19-12-24-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-12,17H,7,9,13H2,1H3,(H,23,26)
InChIKeyKBOXFXYPAYYZHI-UHFFFAOYSA-N
XLogP3.90
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate (CID 71292783) is methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate?
The InChIKey is KBOXFXYPAYYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-20(25)13-23-21(26)19-12-24-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-12,17H,7,9,13H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate?
methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate has a molecular weight of 424.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 71292783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).