ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate

C18H18N2O3S — CID 97100257

IUPACethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc([C@H](C)NC(=O)C#Cc2ccccc2)nc1C
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyOQQZXHKMGAXMKX-ZDUSSCGKSA-N
MW342.42 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate (PubChem CID 97100257) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
PubChem CID97100257
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc([C@H](C)NC(=O)C#Cc2ccccc2)nc1C
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyOQQZXHKMGAXMKX-ZDUSSCGKSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 71921096
ethyl 4-methyl-2-[(1R)-1-[(3-methylfuran-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylate
CID 97100260
ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
CID 142196617
ethyl 2-(1-anilinoethyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 44529079
ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71971529
ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059100
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[1-[(3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 166369159
ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110046267
ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate (CID 97100257) is ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc([C@H](C)NC(=O)C#Cc2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is OQQZXHKMGAXMKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 97100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).