ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C20H24N2O4S — CID 4031738

IUPACethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C20H24N2O4S/c1-3-26-20(24)17-15-27-18(21-17)14-22(12-7-13-25-2)19(23)11-10-16-8-5-4-6-9-16/h4-6,8-11,15H,3,7,12-14H2,1-2H3
InChIKeyUPEKCEMGRMOBNR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.40
Rot. Bonds10

About ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4031738) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4031738
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C20H24N2O4S/c1-3-26-20(24)17-15-27-18(21-17)14-22(12-7-13-25-2)19(23)11-10-16-8-5-4-6-9-16/h4-6,8-11,15H,3,7,12-14H2,1-2H3
InChIKeyUPEKCEMGRMOBNR-UHFFFAOYSA-N
XLogP3.40
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-phenylprop-2-enoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810904
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3885292
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3901118
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4031738) is ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCCOC)C(=O)C=Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UPEKCEMGRMOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-26-20(24)17-15-27-18(21-17)14-22(12-7-13-25-2)19(23)11-10-16-8-5-4-6-9-16/h4-6,8-11,15H,3,7,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4031738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).