hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate

C12H14N2O3S — CID 110876881

IUPAChexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC=CC=CCOC(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H14N2O3S/c1-3-4-5-6-7-17-11(16)10-8-18-12(14-10)13-9(2)15/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyJNYBJOWYPKCNPS-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.39
Rot. Bonds5

About hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate

hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 110876881) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namehexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID110876881
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namehexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC=CC=CCOC(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H14N2O3S/c1-3-4-5-6-7-17-11(16)10-8-18-12(14-10)13-9(2)15/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyJNYBJOWYPKCNPS-UHFFFAOYSA-N
XLogP2.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate (CID 110876881) is hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate is CC=CC=CCOC(=O)c1csc(NC(C)=O)n1.
What is the InChIKey of hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is JNYBJOWYPKCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-4-5-6-7-17-11(16)10-8-18-12(14-10)13-9(2)15/h3-6,8H,7H2,1-2H3,(H,13,14,15).
What are the key properties of hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate?
hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienyl 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 110876881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).