methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate

C21H20N2O4S — CID 110333154

IUPACmethyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1csc(-c2ccccc2OC)n1
InChIInChI=1S/C21H20N2O4S/c1-26-18-10-6-4-8-16(18)20-22-14(13-28-20)11-12-19(24)23-17-9-5-3-7-15(17)21(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyJCDDAERBGBUYHU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.18
Rot. Bonds7

About methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate

methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate (PubChem CID 110333154) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
PubChem CID110333154
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1csc(-c2ccccc2OC)n1
InChIInChI=1S/C21H20N2O4S/c1-26-18-10-6-4-8-16(18)20-22-14(13-28-20)11-12-19(24)23-17-9-5-3-7-15(17)21(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyJCDDAERBGBUYHU-UHFFFAOYSA-N
XLogP4.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
N-cyclopropyl-3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333079
methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27453750
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 3-[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbenzoate
CID 24684242
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
N-[2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-methylpropanamide
CID 110317372
methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate
CID 110409557
N-(2-acetylphenyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 16592622
4-(2-bromoethyl)-2-(2-methoxyphenyl)-1,3-thiazole
CID 82094625
N-(2-ethoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate (CID 110333154) is methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1csc(-c2ccccc2OC)n1.
What is the InChIKey of methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The InChIKey is JCDDAERBGBUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-26-18-10-6-4-8-16(18)20-22-14(13-28-20)11-12-19(24)23-17-9-5-3-7-15(17)21(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 110333154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).