2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid

C21H20N2O5S — CID 71949707

IUPAC2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC(C(=O)O)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-27-16-9-8-14(10-17(16)28-2)20-22-15(12-29-20)11-18(24)23-19(21(25)26)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHNCIVIJKXGXEGA-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.31
Rot. Bonds8

About 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid

2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 71949707) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID71949707
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC(C(=O)O)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-27-16-9-8-14(10-17(16)28-2)20-22-15(12-29-20)11-18(24)23-19(21(25)26)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHNCIVIJKXGXEGA-UHFFFAOYSA-N
XLogP3.31
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
CID 55460140
(2R)-2-phenyl-2-[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29134792
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 134030824
N-[2-(diethylamino)-3-phenylpropyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46414125
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46807296
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 46674241
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55583357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid (CID 71949707) is 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid is COc1ccc(-c2nc(CC(=O)NC(C(=O)O)c3ccccc3)cs2)cc1OC.
What is the InChIKey of 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is HNCIVIJKXGXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-27-16-9-8-14(10-17(16)28-2)20-22-15(12-29-20)11-18(24)23-19(21(25)26)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid?
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 412.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 71949707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).