methyl 5-sulfanyl-1,3-thiazole-4-carboxylate

C5H5NO2S2 — CID 15093269

IUPACmethyl 5-sulfanyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S
InChIInChI=1S/C5H5NO2S2/c1-8-4(7)3-5(9)10-2-6-3/h2,9H,1H3
InChIKeyYMXBCLXQJHWEJO-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.22
Rot. Bonds1

About methyl 5-sulfanyl-1,3-thiazole-4-carboxylate

methyl 5-sulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 15093269) has the molecular formula C5H5NO2S2 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl 5-sulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-sulfanyl-1,3-thiazole-4-carboxylate
PubChem CID15093269
Molecular FormulaC5H5NO2S2
Molecular Weight175.23 g/mol
Exact Mass174.98
IUPAC Namemethyl 5-sulfanyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S
InChIInChI=1S/C5H5NO2S2/c1-8-4(7)3-5(9)10-2-6-3/h2,9H,1H3
InChIKeyYMXBCLXQJHWEJO-UHFFFAOYSA-N
XLogP1.22
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-sulfanyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-sulfanyl-1,3-thiazole-4-carboxylate (CID 15093269) is methyl 5-sulfanyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-sulfanyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-sulfanyl-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S.
What is the InChIKey of methyl 5-sulfanyl-1,3-thiazole-4-carboxylate?
The InChIKey is YMXBCLXQJHWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S2/c1-8-4(7)3-5(9)10-2-6-3/h2,9H,1H3.
What are the key properties of methyl 5-sulfanyl-1,3-thiazole-4-carboxylate?
methyl 5-sulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 175.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-sulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15093269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).