methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate

C8H9NO2S — CID 75481402

IUPACmethyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1scnc1C
InChIInChI=1S/C8H9NO2S/c1-6-7(12-5-9-6)3-4-8(10)11-2/h3-5H,1-2H3/b4-3+
InChIKeyNBBKPGXEDJDKPE-ONEGZZNKSA-N
MW183.23 g/mol
LogP1.64
Rot. Bonds2

About methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate

methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 75481402) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID75481402
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namemethyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1scnc1C
InChIInChI=1S/C8H9NO2S/c1-6-7(12-5-9-6)3-4-8(10)11-2/h3-5H,1-2H3/b4-3+
InChIKeyNBBKPGXEDJDKPE-ONEGZZNKSA-N
XLogP1.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.64
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 methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate (CID 75481402) is methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1scnc1C.
What is the InChIKey of methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is NBBKPGXEDJDKPE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-7(12-5-9-6)3-4-8(10)11-2/h3-5H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 183.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 75481402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).