[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H15FN2O4S — CID 7681441

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)cs1
InChIInChI=1S/C16H15FN2O4S/c1-3-6-18-16-19-12(9-24-16)15(21)23-8-13(20)10-4-5-14(22-2)11(17)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,18,19)
InChIKeyOARUMRDYWREQBN-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.93
Rot. Bonds8

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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7681441) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7681441
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)cs1
InChIInChI=1S/C16H15FN2O4S/c1-3-6-18-16-19-12(9-24-16)15(21)23-8-13(20)10-4-5-14(22-2)11(17)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,18,19)
InChIKeyOARUMRDYWREQBN-UHFFFAOYSA-N
XLogP2.93
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(4-ethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 2381436
ethyl 2-(4-oxo-4H-chromene-2-carboxamido)thiazole-4-carboxylate
CID 3386436
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706468
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 2101250
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706471
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2490455
Ethyl 2-(3-(4-methoxyphenethyl)ureido)thiazole-4-carboxylate
CID 45503505
2-(4-Fluorophenyl)-2-oxoethyl 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylate
CID 3896149
2-[[a-(4-METHOXYBENZOYLOXY)ACETYL]AMINO]-4-CARBETHOXYMETHYLT HIAZOLE
CID 7861871
ethyl 2-[[2-[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
CID 45028624

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7681441) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)cs1.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is OARUMRDYWREQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-3-6-18-16-19-12(9-24-16)15(21)23-8-13(20)10-4-5-14(22-2)11(17)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,18,19).
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7681441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).