dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate

C13H16N2O4S — CID 88925751

IUPACdimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1nccs1
InChIInChI=1S/C13H16N2O4S/c1-9(15-8-11-14-6-7-20-11)10(13(17)19-3)4-5-12(16)18-2/h4-7,15H,8H2,1-3H3/b5-4+,10-9+
InChIKeyZALFEQHFAJOTBH-CMBSKSBMSA-N
MW296.35 g/mol
LogP1.41
Rot. Bonds6

About dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate

dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate (PubChem CID 88925751) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
PubChem CID88925751
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namedimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1nccs1
InChIInChI=1S/C13H16N2O4S/c1-9(15-8-11-14-6-7-20-11)10(13(17)19-3)4-5-12(16)18-2/h4-7,15H,8H2,1-3H3/b5-4+,10-9+
InChIKeyZALFEQHFAJOTBH-CMBSKSBMSA-N
XLogP1.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate (CID 88925751) is dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate is COC(=O)/C=C/C(C(=O)OC)=C(/C)NCc1nccs1.
What is the InChIKey of dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The InChIKey is ZALFEQHFAJOTBH-CMBSKSBMSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(15-8-11-14-6-7-20-11)10(13(17)19-3)4-5-12(16)18-2/h4-7,15H,8H2,1-3H3/b5-4+,10-9+.
What are the key properties of dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate has a molecular weight of 296.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate is sourced from PubChem (CID 88925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).