ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate

C12H18N2O2S — CID 80547365

IUPACethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CC)c1nccs1
InChIInChI=1S/C12H18N2O2S/c1-3-10(12-14-8-9-17-12)13-7-5-6-11(15)16-4-2/h5-6,8-10,13H,3-4,7H2,1-2H3/b6-5+
InChIKeyQIQWBUCGCXFLFJ-AATRIKPKSA-N
MW254.35 g/mol
LogP2.30
Rot. Bonds7

About ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate

ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate (PubChem CID 80547365) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate
PubChem CID80547365
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CC)c1nccs1
InChIInChI=1S/C12H18N2O2S/c1-3-10(12-14-8-9-17-12)13-7-5-6-11(15)16-4-2/h5-6,8-10,13H,3-4,7H2,1-2H3/b6-5+
InChIKeyQIQWBUCGCXFLFJ-AATRIKPKSA-N
XLogP2.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate (CID 80547365) is ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate is CCOC(=O)/C=C/CNC(CC)c1nccs1.
What is the InChIKey of ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate?
The InChIKey is QIQWBUCGCXFLFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-10(12-14-8-9-17-12)13-7-5-6-11(15)16-4-2/h5-6,8-10,13H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate?
ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate has a molecular weight of 254.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoate is sourced from PubChem (CID 80547365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).