methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate

C9H9NO3S — CID 141015434

IUPACmethyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)C(=O)CC=Cc1nccs1
InChIInChI=1S/C9H9NO3S/c1-13-9(12)7(11)3-2-4-8-10-5-6-14-8/h2,4-6H,3H2,1H3
InChIKeyLUJKWBFMGYXHRK-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate

methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate (PubChem CID 141015434) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
PubChem CID141015434
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Namemethyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)C(=O)CC=Cc1nccs1
InChIInChI=1S/C9H9NO3S/c1-13-9(12)7(11)3-2-4-8-10-5-6-14-8/h2,4-6H,3H2,1H3
InChIKeyLUJKWBFMGYXHRK-UHFFFAOYSA-N
XLogP1.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
tert-butyl N-[3-(1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466870
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 101427625
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
ethane;(Z)-2-(1,3-thiazol-2-yl)ethenamine
CID 166455841
2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one
CID 175911040
2-[(Z)-2-bromoethenyl]-1,3-thiazole
CID 156686178
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
(E)-N,N-dimethyl-2-(1,3-thiazol-2-yl)ethenamine
CID 90120326

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The IUPAC name of methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate (CID 141015434) is methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate.
What is the SMILES notation for methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The canonical SMILES for methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate is COC(=O)C(=O)CC=Cc1nccs1.
What is the InChIKey of methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
The InChIKey is LUJKWBFMGYXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-13-9(12)7(11)3-2-4-8-10-5-6-14-8/h2,4-6H,3H2,1H3.
What are the key properties of methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate?
methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate has a molecular weight of 211.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate is sourced from PubChem (CID 141015434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).