ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate

C10H15NO4S2 — CID 171874528

IUPACethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)CCS)n1
InChIInChI=1S/C10H15NO4S2/c1-2-15-10(14)6-5-17-9(11-6)8(13)7(12)3-4-16/h5,7-8,12-13,16H,2-4H2,1H3
InChIKeyNJPXGAFMXBNGRL-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.03
Rot. Bonds6

About ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate

ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate (PubChem CID 171874528) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
PubChem CID171874528
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Nameethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)C(O)CCS)n1
InChIInChI=1S/C10H15NO4S2/c1-2-15-10(14)6-5-17-9(11-6)8(13)7(12)3-4-16/h5,7-8,12-13,16H,2-4H2,1H3
InChIKeyNJPXGAFMXBNGRL-UHFFFAOYSA-N
XLogP1.03
TPSA79.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-4-carboxylate
CID 171876320
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
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
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate (CID 171874528) is ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)C(O)CCS)n1.
What is the InChIKey of ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NJPXGAFMXBNGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-2-15-10(14)6-5-17-9(11-6)8(13)7(12)3-4-16/h5,7-8,12-13,16H,2-4H2,1H3.
What are the key properties of ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171874528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).