[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C17H18N2O5S — CID 7887090

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cc(OC)ccc2OC)cs1
InChIInChI=1S/C17H18N2O5S/c1-4-7-18-17-19-13(10-25-17)16(21)24-9-14(20)12-8-11(22-2)5-6-15(12)23-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,19)
InChIKeyBCYXTWDODMFHMK-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.80
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7887090) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7887090
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cc(OC)ccc2OC)cs1
InChIInChI=1S/C17H18N2O5S/c1-4-7-18-17-19-13(10-25-17)16(21)24-9-14(20)12-8-11(22-2)5-6-15(12)23-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,19)
InChIKeyBCYXTWDODMFHMK-UHFFFAOYSA-N
XLogP2.80
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7630764
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687075
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 31114589
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605035
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
CID 82102263
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7887090) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2cc(OC)ccc2OC)cs1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is BCYXTWDODMFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-4-7-18-17-19-13(10-25-17)16(21)24-9-14(20)12-8-11(22-2)5-6-15(12)23-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,19).
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7887090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).