methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate

C5H5NO3S2 — CID 57202343

IUPACmethyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCOC(=O)n1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c1-9-4(8)6-3(7)2-11-5(6)10/h2,7H,1H3
InChIKeyXGRBUTPUJDANEQ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.60
Rot. Bonds

About methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate

methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 57202343) has the molecular formula C5H5NO3S2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID57202343
Molecular FormulaC5H5NO3S2
Molecular Weight191.23 g/mol
Exact Mass190.97
IUPAC Namemethyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCOC(=O)n1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c1-9-4(8)6-3(7)2-11-5(6)10/h2,7H,1H3
InChIKeyXGRBUTPUJDANEQ-UHFFFAOYSA-N
XLogP1.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 57202343) is methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate is COC(=O)n1c(O)csc1=S.
What is the InChIKey of methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is XGRBUTPUJDANEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S2/c1-9-4(8)6-3(7)2-11-5(6)10/h2,7H,1H3.
What are the key properties of methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate?
methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 57202343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).