methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate

C12H14N2O3S — CID 3244870

IUPACmethyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate
SMILESC=CC/N=c1\sc(C(=O)OC)cc(=O)n1CC=C
InChIInChI=1S/C12H14N2O3S/c1-4-6-13-12-14(7-5-2)10(15)8-9(18-12)11(16)17-3/h4-5,8H,1-2,6-7H2,3H3/b13-12-
InChIKeySNWXGICCMKFEGH-SEYXRHQNSA-N
MW266.32 g/mol
LogP0.97
Rot. Bonds5

About methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate

methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate (PubChem CID 3244870) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate
PubChem CID3244870
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate
SMILESC=CC/N=c1\sc(C(=O)OC)cc(=O)n1CC=C
InChIInChI=1S/C12H14N2O3S/c1-4-6-13-12-14(7-5-2)10(15)8-9(18-12)11(16)17-3/h4-5,8H,1-2,6-7H2,3H3/b13-12-
InChIKeySNWXGICCMKFEGH-SEYXRHQNSA-N
XLogP0.97
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate (CID 3244870) is methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate is C=CC/N=c1\sc(C(=O)OC)cc(=O)n1CC=C.
What is the InChIKey of methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate?
The InChIKey is SNWXGICCMKFEGH-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-4-6-13-12-14(7-5-2)10(15)8-9(18-12)11(16)17-3/h4-5,8H,1-2,6-7H2,3H3/b13-12-.
What are the key properties of methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate?
methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 3244870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).