S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate

C9H14N2O3S2 — CID 170821376

IUPACS-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1sc(N)nc1C
InChIInChI=1S/C9H14N2O3S2/c1-4-8(16-9(10)11-4)7(14)6(13)3-15-5(2)12/h6-7,13-14H,3H2,1-2H3,(H2,10,11)
InChIKeyAOFOYEOOWVVOLM-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.71
Rot. Bonds4

About S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821376) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821376
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC NameS-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1sc(N)nc1C
InChIInChI=1S/C9H14N2O3S2/c1-4-8(16-9(10)11-4)7(14)6(13)3-15-5(2)12/h6-7,13-14H,3H2,1-2H3,(H2,10,11)
InChIKeyAOFOYEOOWVVOLM-UHFFFAOYSA-N
XLogP0.71
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875326
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 170822368
methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 65443394
3-amino-1-(2,4-dimethyl-1,3-thiazol-5-yl)propane-1,2-diol
CID 170827544
S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821645
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170829536
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935
S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170821449
S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170823290

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170821376) is S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1sc(N)nc1C.
What is the InChIKey of S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is AOFOYEOOWVVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-4-8(16-9(10)11-4)7(14)6(13)3-15-5(2)12/h6-7,13-14H,3H2,1-2H3,(H2,10,11).
What are the key properties of S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 262.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).