ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate

C9H9Cl2NO2S — CID 104503401

IUPACethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1sc(Cl)nc1Cl
InChIInChI=1S/C9H9Cl2NO2S/c1-3-14-8(13)5(2)4-6-7(10)12-9(11)15-6/h4H,3H2,1-2H3
InChIKeyIYHSDGHZYAURLS-UHFFFAOYSA-N
MW266.15 g/mol
LogP3.42
Rot. Bonds3

About ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate

ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate (PubChem CID 104503401) has the molecular formula C9H9Cl2NO2S and a molecular weight of 266.15 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate
PubChem CID104503401
Molecular FormulaC9H9Cl2NO2S
Molecular Weight266.15 g/mol
Exact Mass264.97
IUPAC Nameethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1sc(Cl)nc1Cl
InChIInChI=1S/C9H9Cl2NO2S/c1-3-14-8(13)5(2)4-6-7(10)12-9(11)15-6/h4H,3H2,1-2H3
InChIKeyIYHSDGHZYAURLS-UHFFFAOYSA-N
XLogP3.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 53.42
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 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate (CID 104503401) is ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1sc(Cl)nc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate?
The InChIKey is IYHSDGHZYAURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2S/c1-3-14-8(13)5(2)4-6-7(10)12-9(11)15-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate?
ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate has a molecular weight of 266.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-1,3-thiazol-5-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).