methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate

C8H6N2O3S — CID 4060756

IUPACmethyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)nc(CC#N)s1
InChIInChI=1S/C8H6N2O3S/c1-13-8(12)5-4-6(11)10-7(14-5)2-3-9/h4H,2H2,1H3
InChIKeyVQSKQHKAMSDWBN-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.36
Rot. Bonds2

About methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate

methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 4060756) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID4060756
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Namemethyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)nc(CC#N)s1
InChIInChI=1S/C8H6N2O3S/c1-13-8(12)5-4-6(11)10-7(14-5)2-3-9/h4H,2H2,1H3
InChIKeyVQSKQHKAMSDWBN-UHFFFAOYSA-N
XLogP0.36
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate (CID 4060756) is methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate is COC(=O)c1cc(=O)nc(CC#N)s1.
What is the InChIKey of methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is VQSKQHKAMSDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-8(12)5-4-6(11)10-7(14-5)2-3-9/h4H,2H2,1H3.
What are the key properties of methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate?
methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 210.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 4060756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).