methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate

C22H22N2O4S — CID 55485977

IUPACmethyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
SMILESCCOc1ccccc1-c1nc(CC(=O)NCc2ccc(C(=O)OC)cc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-3-28-19-7-5-4-6-18(19)21-24-17(14-29-21)12-20(25)23-13-15-8-10-16(11-9-15)22(26)27-2/h4-11,14H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyXDQUXQNDIOVABD-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate (PubChem CID 55485977) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
PubChem CID55485977
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
SMILESCCOc1ccccc1-c1nc(CC(=O)NCc2ccc(C(=O)OC)cc2)cs1
InChIInChI=1S/C22H22N2O4S/c1-3-28-19-7-5-4-6-18(19)21-24-17(14-29-21)12-20(25)23-13-15-8-10-16(11-9-15)22(26)27-2/h4-11,14H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyXDQUXQNDIOVABD-UHFFFAOYSA-N
XLogP3.85
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55900515
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 18138820
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 17442017
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16591047
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 16591401
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 18137419
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524256
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 16596855
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methylbutan-2-yl)acetamide
CID 43039088
methyl 3-[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbenzoate
CID 24684242
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 16601830

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate (CID 55485977) is methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate is CCOc1ccccc1-c1nc(CC(=O)NCc2ccc(C(=O)OC)cc2)cs1.
What is the InChIKey of methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate?
The InChIKey is XDQUXQNDIOVABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-28-19-7-5-4-6-18(19)21-24-17(14-29-21)12-20(25)23-13-15-8-10-16(11-9-15)22(26)27-2/h4-11,14H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 55485977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).