ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate

C12H17NO5S2 — CID 171876320

IUPACethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)CCSC(C)=O)n1
InChIInChI=1S/C12H17NO5S2/c1-3-18-12(17)8-6-20-11(13-8)10(16)9(15)4-5-19-7(2)14/h6,9-10,15-16H,3-5H2,1-2H3
InChIKeyRQVQLAJMBMSQOY-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.38
Rot. Bonds7

About ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate (PubChem CID 171876320) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate
PubChem CID171876320
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Nameethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)CCSC(C)=O)n1
InChIInChI=1S/C12H17NO5S2/c1-3-18-12(17)8-6-20-11(13-8)10(16)9(15)4-5-19-7(2)14/h6,9-10,15-16H,3-5H2,1-2H3
InChIKeyRQVQLAJMBMSQOY-UHFFFAOYSA-N
XLogP1.38
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate
CID 171875645
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875326
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 171875969
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate (CID 171876320) is ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)C(O)CCSC(C)=O)n1.
What is the InChIKey of ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RQVQLAJMBMSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-3-18-12(17)8-6-20-11(13-8)10(16)9(15)4-5-19-7(2)14/h6,9-10,15-16H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171876320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).