methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate

C26H22N2O3S — CID 2095034

IUPACmethyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1
InChIInChI=1S/C26H22N2O3S/c1-17-12-14-18(15-13-17)24-22(28-25(32-24)19-8-4-3-5-9-19)16-23(29)27-21-11-7-6-10-20(21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZPCAEEJXXHJCJR-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.75
Rot. Bonds6

About methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 2095034) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID2095034
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Namemethyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1
InChIInChI=1S/C26H22N2O3S/c1-17-12-14-18(15-13-17)24-22(28-25(32-24)19-8-4-3-5-9-19)16-23(29)27-21-11-7-6-10-20(21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyZPCAEEJXXHJCJR-UHFFFAOYSA-N
XLogP5.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 2-{[(2-chloro-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}benzoate
CID 850740
Methyl 2-(2-amino-4-methylthiazole-5-carboxamido)benzoate
CID 660228
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2552965
Ethyl 2-(2-{[6-(4-methyl-2-phenyl-1,3-thiazol-5-YL)pyridazin-3-YL]sulfanyl}acetamido)benzoate
CID 16019377
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
CID 24818322
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 25162690
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172
Ethyl 2-(1-anilinoethyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 44529079
methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135521437
3-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 164624037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 2095034) is methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is ZPCAEEJXXHJCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17-12-14-18(15-13-17)24-22(28-25(32-24)19-8-4-3-5-9-19)16-23(29)27-21-11-7-6-10-20(21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29).
What are the key properties of methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 442.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2095034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).