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

C6H7NO2S2 — CID 15056271

IUPACmethyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate
SMILESCOC(=O)Cc1csc(=S)[nH]1
InChIInChI=1S/C6H7NO2S2/c1-9-5(8)2-4-3-11-6(10)7-4/h3H,2H2,1H3,(H,7,10)
InChIKeyXFWPKZNUGUKGFR-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.52
Rot. Bonds2

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

methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate (PubChem CID 15056271) has the molecular formula C6H7NO2S2 and a molecular weight of 189.26 g/mol. Its IUPAC name is methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate
PubChem CID15056271
Molecular FormulaC6H7NO2S2
Molecular Weight189.26 g/mol
Exact Mass188.99
IUPAC Namemethyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate
SMILESCOC(=O)Cc1csc(=S)[nH]1
InChIInChI=1S/C6H7NO2S2/c1-9-5(8)2-4-3-11-6(10)7-4/h3H,2H2,1H3,(H,7,10)
InChIKeyXFWPKZNUGUKGFR-UHFFFAOYSA-N
XLogP1.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate?
The IUPAC name of methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate (CID 15056271) is methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate?
The canonical SMILES for methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate is COC(=O)Cc1csc(=S)[nH]1.
What is the InChIKey of methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate?
The InChIKey is XFWPKZNUGUKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2/c1-9-5(8)2-4-3-11-6(10)7-4/h3H,2H2,1H3,(H,7,10).
What are the key properties of methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate?
methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate has a molecular weight of 189.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 15056271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).