methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate

C18H15ClN2O3S2 — CID 42920363

IUPACmethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1csc(-c2cccs2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3S2/c1-24-16(22)9-13(11-5-2-3-6-12(11)19)20-17(23)14-10-26-18(21-14)15-7-4-8-25-15/h2-8,10,13H,9H2,1H3,(H,20,23)
InChIKeyPQQPWHCYAQSBDE-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.56
Rot. Bonds6

About methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate

methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate (PubChem CID 42920363) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
PubChem CID42920363
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1csc(-c2cccs2)n1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3S2/c1-24-16(22)9-13(11-5-2-3-6-12(11)19)20-17(23)14-10-26-18(21-14)15-7-4-8-25-15/h2-8,10,13H,9H2,1H3,(H,20,23)
InChIKeyPQQPWHCYAQSBDE-UHFFFAOYSA-N
XLogP4.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate with MolForge

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Related Compounds

3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
methyl 3-[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 42945684
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
CID 112733132
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate (CID 42920363) is methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1csc(-c2cccs2)n1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
The InChIKey is PQQPWHCYAQSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-24-16(22)9-13(11-5-2-3-6-12(11)19)20-17(23)14-10-26-18(21-14)15-7-4-8-25-15/h2-8,10,13H,9H2,1H3,(H,20,23).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate has a molecular weight of 406.92 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 42920363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).