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

C13H16N2O4S — CID 88925752

IUPACdimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(=CCNCc1nccs1)C(=O)OC
InChIInChI=1S/C13H16N2O4S/c1-18-12(16)4-3-10(13(17)19-2)5-6-14-9-11-15-7-8-20-11/h3-5,7-8,14H,6,9H2,1-2H3
InChIKeyHZYOOOWPWZMETA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.06
Rot. Bonds7

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

dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate (PubChem CID 88925752) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
PubChem CID88925752
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namedimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(=CCNCc1nccs1)C(=O)OC
InChIInChI=1S/C13H16N2O4S/c1-18-12(16)4-3-10(13(17)19-2)5-6-14-9-11-15-7-8-20-11/h3-5,7-8,14H,6,9H2,1-2H3
InChIKeyHZYOOOWPWZMETA-UHFFFAOYSA-N
XLogP1.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate (CID 88925752) is dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate is COC(=O)C=CC(=CCNCc1nccs1)C(=O)OC.
What is the InChIKey of dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
The InChIKey is HZYOOOWPWZMETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-18-12(16)4-3-10(13(17)19-2)5-6-14-9-11-15-7-8-20-11/h3-5,7-8,14H,6,9H2,1-2H3.
What are the key properties of dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate?
dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate has a molecular weight of 296.35 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate is sourced from PubChem (CID 88925752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).