ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate

C22H21N3O4S — CID 84550864

IUPACethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)16-9-11-17(12-10-16)23-20(27)18-14-30-22(24-18)25-19(26)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,2,8,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeySFQQHDQGDWOBSF-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.14
Rot. Bonds8

About ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate

ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 84550864) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID84550864
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)16-9-11-17(12-10-16)23-20(27)18-14-30-22(24-18)25-19(26)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,2,8,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeySFQQHDQGDWOBSF-UHFFFAOYSA-N
XLogP4.14
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]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

2-(3-phenylpropanoylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 84551102
N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593
N-(4-acetylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550613
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 84555961
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
CID 23613697
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803
N-(3-carbamoyl-5-methylthiophen-2-yl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84560154
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate (CID 84550864) is ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is SFQQHDQGDWOBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-29-21(28)16-9-11-17(12-10-16)23-20(27)18-14-30-22(24-18)25-19(26)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,2,8,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate?
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 423.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 84550864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).