methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate

C21H19N3O4S — CID 167784789

IUPACmethyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)C(=O)Nc2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H19N3O4S/c1-13-20(29-21(22-13)15-6-4-3-5-7-15)24-19(27)18(26)23-16-10-8-14(9-11-16)12-17(25)28-2/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAFVDFLCSTLDVGX-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate

methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate (PubChem CID 167784789) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate
PubChem CID167784789
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)C(=O)Nc2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H19N3O4S/c1-13-20(29-21(22-13)15-6-4-3-5-7-15)24-19(27)18(26)23-16-10-8-14(9-11-16)12-17(25)28-2/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAFVDFLCSTLDVGX-UHFFFAOYSA-N
XLogP3.41
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate with MolForge

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Related Compounds

N-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-pyridin-3-ylacetamide
CID 75503297
N-[4-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 25439927
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-N'-(4-methyl-2-phenyl-1,3-thiazol-5-yl)oxamide
CID 166313285
methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
CID 172801156
CID 172801156
methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108685072
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
N'-(3,5-dimethylphenyl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
CID 7222822
1-(4-butoxyphenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate (CID 167784789) is methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)C(=O)Nc2sc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate?
The InChIKey is AFVDFLCSTLDVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-20(29-21(22-13)15-6-4-3-5-7-15)24-19(27)18(26)23-16-10-8-14(9-11-16)12-17(25)28-2/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate?
methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate has a molecular weight of 409.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate is sourced from PubChem (CID 167784789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).