ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate

C18H20N2O3S — CID 166281001

IUPACethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)NC(=O)/C=C\c1cncs1
InChIInChI=1S/C18H20N2O3S/c1-2-23-18(22)16(10-8-14-6-4-3-5-7-14)20-17(21)11-9-15-12-19-13-24-15/h3-7,9,11-13,16H,2,8,10H2,1H3,(H,20,21)/b11-9-/t16-/m1/s1
InChIKeyAVEPNSWHDRMALR-HGPCXVNDSA-N
MW344.44 g/mol
LogP2.84
Rot. Bonds8

About ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate

ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate (PubChem CID 166281001) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate
PubChem CID166281001
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)NC(=O)/C=C\c1cncs1
InChIInChI=1S/C18H20N2O3S/c1-2-23-18(22)16(10-8-14-6-4-3-5-7-14)20-17(21)11-9-15-12-19-13-24-15/h3-7,9,11-13,16H,2,8,10H2,1H3,(H,20,21)/b11-9-/t16-/m1/s1
InChIKeyAVEPNSWHDRMALR-HGPCXVNDSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate?
The IUPAC name of ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate (CID 166281001) is ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate is CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)/C=C\c1cncs1.
What is the InChIKey of ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate?
The InChIKey is AVEPNSWHDRMALR-HGPCXVNDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-18(22)16(10-8-14-6-4-3-5-7-14)20-17(21)11-9-15-12-19-13-24-15/h3-7,9,11-13,16H,2,8,10H2,1H3,(H,20,21)/b11-9-/t16-/m1/s1.
What are the key properties of ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate?
ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate has a molecular weight of 344.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 166281001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).