[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate

C22H21N3O4S — CID 25163172

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1
InChIInChI=1S/C22H21N3O4S/c1-14-6-3-4-9-19(14)25-20(27)11-21-24-18(13-30-21)12-29-22(28)16-7-5-8-17(10-16)23-15(2)26/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,25,27)
InChIKeySMBZQZVXQWFIAT-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.95
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate (PubChem CID 25163172) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
PubChem CID25163172
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1
InChIInChI=1S/C22H21N3O4S/c1-14-6-3-4-9-19(14)25-20(27)11-21-24-18(13-30-21)12-29-22(28)16-7-5-8-17(10-16)23-15(2)26/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,25,27)
InChIKeySMBZQZVXQWFIAT-UHFFFAOYSA-N
XLogP3.95
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2095034
Methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2552965
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 4850415
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 16277725
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 16282172
[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 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 24819887
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 24981001
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate (CID 25163172) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate?
The InChIKey is SMBZQZVXQWFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-6-3-4-9-19(14)25-20(27)11-21-24-18(13-30-21)12-29-22(28)16-7-5-8-17(10-16)23-15(2)26/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate has a molecular weight of 423.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate is sourced from PubChem (CID 25163172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).