methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate

C10H11NO3S2 — CID 169457270

IUPACmethyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=CCSC(C)=O)n1
InChIInChI=1S/C10H11NO3S2/c1-7(12)15-5-3-4-9-11-8(6-16-9)10(13)14-2/h3-4,6H,5H2,1-2H3
InChIKeyLBTXSZSAILXLFE-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate

methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate (PubChem CID 169457270) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
PubChem CID169457270
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Namemethyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=CCSC(C)=O)n1
InChIInChI=1S/C10H11NO3S2/c1-7(12)15-5-3-4-9-11-8(6-16-9)10(13)14-2/h3-4,6H,5H2,1-2H3
InChIKeyLBTXSZSAILXLFE-UHFFFAOYSA-N
XLogP2.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate (CID 169457270) is methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C=CCSC(C)=O)n1.
What is the InChIKey of methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LBTXSZSAILXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-7(12)15-5-3-4-9-11-8(6-16-9)10(13)14-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate has a molecular weight of 257.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 169457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).