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

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Related Compounds

Methyl 2-oxo-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinoline-5-carboxylate
CID 24768284
Methyl 2-{[(2-chloro-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}benzoate
CID 850740
2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic Acid
CID 2501120
N-(4-methoxyphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 891670
Methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2095034
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
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
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[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172
3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 57390812
3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
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).