ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate

C9H10N2O3S — CID 2106440

IUPACethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C9H10N2O3S/c1-2-14-8(13)4-3-7(12)11-9-10-5-6-15-9/h3-6H,2H2,1H3,(H,10,11,12)/b4-3+
InChIKeyXEPOQFCTWLPJAU-ONEGZZNKSA-N
MW226.26 g/mol
LogP1.20
Rot. Bonds4

About ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate

ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate (PubChem CID 2106440) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
PubChem CID2106440
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Nameethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C9H10N2O3S/c1-2-14-8(13)4-3-7(12)11-9-10-5-6-15-9/h3-6H,2H2,1H3,(H,10,11,12)/b4-3+
InChIKeyXEPOQFCTWLPJAU-ONEGZZNKSA-N
XLogP1.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 3119914
ethyl (E)-3-(1,3-thiazol-2-ylamino)prop-2-enoate
CID 86748184
(E)-3-(ethylamino)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 131274999
(E)-4-methoxy-N-(1,3-thiazol-2-yl)but-2-enamide
CID 131235420
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
1,3-thiazol-2-ylmethyl N-(1,3-thiazol-2-yl)carbamate
CID 143406687
1-ethyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 115603490
methanamine;N-(1,3-thiazol-2-yl)hexanamide
CID 143608752
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
ethyl 2-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-prop-2-enylamino]acetate
CID 78977684

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate (CID 2106440) is ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate is CCOC(=O)/C=C/C(=O)Nc1nccs1.
What is the InChIKey of ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate?
The InChIKey is XEPOQFCTWLPJAU-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-2-14-8(13)4-3-7(12)11-9-10-5-6-15-9/h3-6H,2H2,1H3,(H,10,11,12)/b4-3+.
What are the key properties of ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate?
ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate has a molecular weight of 226.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate is sourced from PubChem (CID 2106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).