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

C11H15NO2S — CID 132602036

IUPACbutyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1scnc1C
InChIInChI=1S/C11H15NO2S/c1-3-4-7-14-11(13)6-5-10-9(2)12-8-15-10/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyXCNNKIKTTQJFAR-AATRIKPKSA-N
MW225.31 g/mol
LogP2.81
Rot. Bonds5

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

butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 132602036) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID132602036
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namebutyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1scnc1C
InChIInChI=1S/C11H15NO2S/c1-3-4-7-14-11(13)6-5-10-9(2)12-8-15-10/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyXCNNKIKTTQJFAR-AATRIKPKSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate (CID 132602036) is butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1scnc1C.
What is the InChIKey of butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is XCNNKIKTTQJFAR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-4-7-14-11(13)6-5-10-9(2)12-8-15-10/h5-6,8H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate?
butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 225.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 132602036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).