ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate

C20H19N3O3S — CID 30940427

IUPACethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-19(25)14-8-10-16(11-9-14)21-18(24)12-17-13-27-20(23-17)22-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyUHOMZRFHOUIYNF-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.24
Rot. Bonds7

About ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate (PubChem CID 30940427) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
PubChem CID30940427
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-19(25)14-8-10-16(11-9-14)21-18(24)12-17-13-27-20(23-17)22-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyUHOMZRFHOUIYNF-UHFFFAOYSA-N
XLogP4.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-anilino-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 27377773
ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 41211886
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-chlorophenyl)acetamide
CID 30940405
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-butylphenyl)acetamide
CID 30940399
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16883796
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568007
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
2-methylpropyl N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16884027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate (CID 30940427) is ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The InChIKey is UHOMZRFHOUIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-26-19(25)14-8-10-16(11-9-14)21-18(24)12-17-13-27-20(23-17)22-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 30940427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).