2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C10H11NO3S2 — CID 169457268

IUPAC2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)SCC=Cc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H11NO3S2/c1-6-9(10(13)14)16-8(11-6)4-3-5-15-7(2)12/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyIYTOELIEXXTTSA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 169457268) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID169457268
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)SCC=Cc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H11NO3S2/c1-6-9(10(13)14)16-8(11-6)4-3-5-15-7(2)12/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyIYTOELIEXXTTSA-UHFFFAOYSA-N
XLogP2.44
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6213121
4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid
CID 97359635
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 171875969
methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169457270
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 169469614
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169459614
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 169457268) is 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CC(=O)SCC=Cc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IYTOELIEXXTTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-6-9(10(13)14)16-8(11-6)4-3-5-15-7(2)12/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 257.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 169457268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).