ethyl 3-(1,3-thiazol-2-yl)but-2-enoate

C9H11NO2S — CID 171145623

IUPACethyl 3-(1,3-thiazol-2-yl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1nccs1
InChIInChI=1S/C9H11NO2S/c1-3-12-8(11)6-7(2)9-10-4-5-13-9/h4-6H,3H2,1-2H3
InChIKeyHVQVVKUKBNEZEY-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.11
Rot. Bonds3

About ethyl 3-(1,3-thiazol-2-yl)but-2-enoate

ethyl 3-(1,3-thiazol-2-yl)but-2-enoate (PubChem CID 171145623) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is ethyl 3-(1,3-thiazol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,3-thiazol-2-yl)but-2-enoate
PubChem CID171145623
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameethyl 3-(1,3-thiazol-2-yl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1nccs1
InChIInChI=1S/C9H11NO2S/c1-3-12-8(11)6-7(2)9-10-4-5-13-9/h4-6H,3H2,1-2H3
InChIKeyHVQVVKUKBNEZEY-UHFFFAOYSA-N
XLogP2.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
ethyl (E)-3-(1,3-thiazol-2-ylamino)prop-2-enoate
CID 86748184
ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 2106440
ethyl 4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 3119914
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl 5-amino-3-methyl-1-(1,3-thiazole-2-carbonyl)pyrazole-4-carboxylate
CID 110468023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-thiazol-2-yl)but-2-enoate?
The IUPAC name of ethyl 3-(1,3-thiazol-2-yl)but-2-enoate (CID 171145623) is ethyl 3-(1,3-thiazol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl 3-(1,3-thiazol-2-yl)but-2-enoate?
The canonical SMILES for ethyl 3-(1,3-thiazol-2-yl)but-2-enoate is CCOC(=O)C=C(C)c1nccs1.
What is the InChIKey of ethyl 3-(1,3-thiazol-2-yl)but-2-enoate?
The InChIKey is HVQVVKUKBNEZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-12-8(11)6-7(2)9-10-4-5-13-9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-(1,3-thiazol-2-yl)but-2-enoate?
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate has a molecular weight of 197.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-thiazol-2-yl)but-2-enoate is sourced from PubChem (CID 171145623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).