methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate

C10H8N2O2S — CID 144576858

IUPACmethyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate
SMILESCOC(=O)C(=C=Cc1scnc1C)C#N
InChIInChI=1S/C10H8N2O2S/c1-7-9(15-6-12-7)4-3-8(5-11)10(13)14-2/h4,6H,1-2H3
InChIKeyJQRMXFHDNPDOCD-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate

methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate (PubChem CID 144576858) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate
PubChem CID144576858
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Namemethyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate
SMILESCOC(=O)C(=C=Cc1scnc1C)C#N
InChIInChI=1S/C10H8N2O2S/c1-7-9(15-6-12-7)4-3-8(5-11)10(13)14-2/h4,6H,1-2H3
InChIKeyJQRMXFHDNPDOCD-UHFFFAOYSA-N
XLogP1.69
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate?
The IUPAC name of methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate (CID 144576858) is methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate.
What is the SMILES notation for methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate?
The canonical SMILES for methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate is COC(=O)C(=C=Cc1scnc1C)C#N.
What is the InChIKey of methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate?
The InChIKey is JQRMXFHDNPDOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-9(15-6-12-7)4-3-8(5-11)10(13)14-2/h4,6H,1-2H3.
What are the key properties of methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate?
methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate has a molecular weight of 220.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(4-methyl-1,3-thiazol-5-yl)buta-2,3-dienoate is sourced from PubChem (CID 144576858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).