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

C17H19N3O4S — CID 2625519

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCc2ccccc2OC)cs1
InChIInChI=1S/C17H19N3O4S/c1-3-8-18-17-20-13(11-25-17)16(22)24-10-15(21)19-9-12-6-4-5-7-14(12)23-2/h3-7,11H,1,8-10H2,2H3,(H,18,20)(H,19,21)
InChIKeyFSJOUSZITFYOHA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.22
Rot. Bonds9

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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2625519) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2625519
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCc2ccccc2OC)cs1
InChIInChI=1S/C17H19N3O4S/c1-3-8-18-17-20-13(11-25-17)16(22)24-10-15(21)19-9-12-6-4-5-7-14(12)23-2/h3-7,11H,1,8-10H2,2H3,(H,18,20)(H,19,21)
InChIKeyFSJOUSZITFYOHA-UHFFFAOYSA-N
XLogP2.22
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2434101
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642373
[2-[[4-(2,5-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863233
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2490455
N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10341667
2-[[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 12689382
Acetic acid, ((4-(3-methoxyphenyl)-2-thiazolyl)amino)oxo-, ethyl ester
CID 156505
Ethyl 2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 12689380
Ethyl 2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 13177572
2-Aminoethanol;2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 13177622
2-acetamido-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 38028102
N-[4-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 45811906

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2625519) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)NCc2ccccc2OC)cs1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is FSJOUSZITFYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-8-18-17-20-13(11-25-17)16(22)24-10-15(21)19-9-12-6-4-5-7-14(12)23-2/h3-7,11H,1,8-10H2,2H3,(H,18,20)(H,19,21).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2625519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).