ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate

C11H15NO5S2 — CID 170822368

IUPACethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(O)C(O)CSC(C)=O
InChIInChI=1S/C11H15NO5S2/c1-3-17-11(16)8-10(19-5-12-8)9(15)7(14)4-18-6(2)13/h5,7,9,14-15H,3-4H2,1-2H3
InChIKeyPGUBSWRFLTUOPF-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.99
Rot. Bonds6

About ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate

ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (PubChem CID 170822368) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
PubChem CID170822368
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Nameethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(O)C(O)CSC(C)=O
InChIInChI=1S/C11H15NO5S2/c1-3-17-11(16)8-10(19-5-12-8)9(15)7(14)4-18-6(2)13/h5,7,9,14-15H,3-4H2,1-2H3
InChIKeyPGUBSWRFLTUOPF-UHFFFAOYSA-N
XLogP0.99
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.99
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 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864489
ethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylate
CID 170834607
S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170821376
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
ethyl (3R)-2,3-dihydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoate
CID 175760966
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
CID 114188234
ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113458065
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
ethyl 5-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103465035

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (CID 170822368) is ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1C(O)C(O)CSC(C)=O.
What is the InChIKey of ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PGUBSWRFLTUOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-3-17-11(16)8-10(19-5-12-8)9(15)7(14)4-18-6(2)13/h5,7,9,14-15H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170822368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).