ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate

C11H15NO2S — CID 10727904

IUPACethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc(C(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-4-14-10(13)6-5-9-7-15-11(12-9)8(2)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyNFYMUIHCYFSXJD-AATRIKPKSA-N
MW225.31 g/mol
LogP2.84
Rot. Bonds4

About ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate

ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 10727904) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID10727904
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc(C(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-4-14-10(13)6-5-9-7-15-11(12-9)8(2)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyNFYMUIHCYFSXJD-AATRIKPKSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate (CID 10727904) is ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate is CCOC(=O)/C=C/c1csc(C(C)C)n1.
What is the InChIKey of ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is NFYMUIHCYFSXJD-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-4-14-10(13)6-5-9-7-15-11(12-9)8(2)3/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate?
ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 225.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-propan-2-yl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 10727904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).