ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate

C18H20N2O5S — CID 1083515

IUPACethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2cc(OC)ccc2OC)n1
InChIInChI=1S/C18H20N2O5S/c1-4-25-17(22)10-13-11-26-18(19-13)20-16(21)8-5-12-9-14(23-2)6-7-15(12)24-3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKeyMNLYEEAJOBITHT-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.92
Rot. Bonds8

About ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 1083515) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID1083515
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nameethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2cc(OC)ccc2OC)n1
InChIInChI=1S/C18H20N2O5S/c1-4-25-17(22)10-13-11-26-18(19-13)20-16(21)8-5-12-9-14(23-2)6-7-15(12)24-3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKeyMNLYEEAJOBITHT-UHFFFAOYSA-N
XLogP2.92
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
methyl 2-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534641
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 9094671
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55415620
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(2-bromo-5-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 80574636
ethyl 2-[2-[[5-[(2,5-dimethoxyphenyl)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 21046465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (CID 1083515) is ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C=Cc2cc(OC)ccc2OC)n1.
What is the InChIKey of ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MNLYEEAJOBITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-4-25-17(22)10-13-11-26-18(19-13)20-16(21)8-5-12-9-14(23-2)6-7-15(12)24-3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 376.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1083515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).