methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid

C11H12N2O5S2 — CID 158860060

IUPACmethyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid
SMILESCOC(=O)CS.O=C1CSc2ccc(C(=O)O)nc2N1
InChIInChI=1S/C8H6N2O3S.C3H6O2S/c11-6-3-14-5-2-1-4(8(12)13)9-7(5)10-6;1-5-3(4)2-6/h1-2H,3H2,(H,12,13)(H,9,10,11);6H,2H2,1H3
InChIKeyJANTUDYHRLYUEV-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.91
Rot. Bonds2

About methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid

methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid (PubChem CID 158860060) has the molecular formula C11H12N2O5S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid
PubChem CID158860060
Molecular FormulaC11H12N2O5S2
Molecular Weight316.36 g/mol
Exact Mass316.02
IUPAC Namemethyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid
SMILESCOC(=O)CS.O=C1CSc2ccc(C(=O)O)nc2N1
InChIInChI=1S/C8H6N2O3S.C3H6O2S/c11-6-3-14-5-2-1-4(8(12)13)9-7(5)10-6;1-5-3(4)2-6/h1-2H,3H2,(H,12,13)(H,9,10,11);6H,2H2,1H3
InChIKeyJANTUDYHRLYUEV-UHFFFAOYSA-N
XLogP0.91
TPSA105.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid?
The IUPAC name of methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid (CID 158860060) is methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid.
What is the SMILES notation for methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid?
The canonical SMILES for methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid is COC(=O)CS.O=C1CSc2ccc(C(=O)O)nc2N1.
What is the InChIKey of methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid?
The InChIKey is JANTUDYHRLYUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S.C3H6O2S/c11-6-3-14-5-2-1-4(8(12)13)9-7(5)10-6;1-5-3(4)2-6/h1-2H,3H2,(H,12,13)(H,9,10,11);6H,2H2,1H3.
What are the key properties of methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid?
methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylacetate;3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxylic acid is sourced from PubChem (CID 158860060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).