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

C26H22N2O3S — CID 2552965

IUPACmethyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H22N2O3S/c1-17-11-13-18(14-12-17)24-22(28-25(32-24)19-7-4-3-5-8-19)16-23(29)27-21-10-6-9-20(15-21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyRKXKASKAYKVXIN-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.75
Rot. Bonds6

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

methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 2552965) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID2552965
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Namemethyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIInChI=1S/C26H22N2O3S/c1-17-11-13-18(14-12-17)24-22(28-25(32-24)19-7-4-3-5-8-19)16-23(29)27-21-10-6-9-20(15-21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyRKXKASKAYKVXIN-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 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 24768284
CID 24768284
CID 850740
CID 850740
CID 2501120
CID 2501120
CID 891670
CID 891670
CID 2095034
CID 2095034
CID 5056165
CID 5056165
CID 16746113
CID 16746113
CID 24818322
CID 24818322
CID 24819871
CID 24819871
CID 25163172
CID 25163172
CID 57390812
CID 57390812
CID 57396101
CID 57396101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 2552965) is methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is RKXKASKAYKVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17-11-13-18(14-12-17)24-22(28-25(32-24)19-7-4-3-5-8-19)16-23(29)27-21-10-6-9-20(15-21)26(30)31-2/h3-15H,16H2,1-2H3,(H,27,29).
What are the key properties of methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 3-[[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 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2552965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).