methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

C6H7NO3S2 — CID 54237991

IUPACmethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C6H7NO3S2/c1-10-5(9)2-7-4(8)3-12-6(7)11/h3,8H,2H2,1H3
InChIKeyQNYASOSPKKCYJT-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.16
Rot. Bonds2

About methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (PubChem CID 54237991) has the molecular formula C6H7NO3S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
PubChem CID54237991
Molecular FormulaC6H7NO3S2
Molecular Weight205.26 g/mol
Exact Mass204.99
IUPAC Namemethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C6H7NO3S2/c1-10-5(9)2-7-4(8)3-12-6(7)11/h3,8H,2H2,1H3
InChIKeyQNYASOSPKKCYJT-UHFFFAOYSA-N
XLogP1.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetic acid
CID 53949702
2-(2-Sulfanylidene-1,3-thiazol-3-yl)acetic acid
CID 21864097
Ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 54082984
2-(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)ethyl acetate
CID 57234222
Methyl 2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetate
CID 123755401
Ethyl 2-(2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 151917928

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The IUPAC name of methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (CID 54237991) is methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is COC(=O)Cn1c(O)csc1=S.
What is the InChIKey of methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The InChIKey is QNYASOSPKKCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S2/c1-10-5(9)2-7-4(8)3-12-6(7)11/h3,8H,2H2,1H3.
What are the key properties of methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate has a molecular weight of 205.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 54237991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).