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

C22H22N2O4S — CID 71292735

IUPACmethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate
SMILESCOC(=O)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C22H22N2O4S/c1-26-21(25)14-23-12-18-13-24-22(29-18)27-17-8-10-20-16(11-17)7-9-19(28-20)15-5-3-2-4-6-15/h2-6,8,10-11,13,19,23H,7,9,12,14H2,1H3
InChIKeyPQGVOHKUXWOKLZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.26
Rot. Bonds7

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

methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate (PubChem CID 71292735) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate
PubChem CID71292735
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate
SMILESCOC(=O)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C22H22N2O4S/c1-26-21(25)14-23-12-18-13-24-22(29-18)27-17-8-10-20-16(11-17)7-9-19(28-20)15-5-3-2-4-6-15/h2-6,8,10-11,13,19,23H,7,9,12,14H2,1H3
InChIKeyPQGVOHKUXWOKLZ-UHFFFAOYSA-N
XLogP4.26
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate (CID 71292735) is methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate is COC(=O)CNCc1cnc(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-thiazol-5-yl]methylamino]acetate?
The InChIKey is PQGVOHKUXWOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-26-21(25)14-23-12-18-13-24-22(29-18)27-17-8-10-20-16(11-17)7-9-19(28-20)15-5-3-2-4-6-15/h2-6,8,10-11,13,19,23H,7,9,12,14H2,1H3.
What are the key properties of methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate?
methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate has a molecular weight of 410.50 g/mol, XLogP of 4.26, 7 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-thiazol-5-yl]methylamino]acetate is sourced from PubChem (CID 71292735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).