methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate

C12H18N2O3S — CID 622969

IUPACmethyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(C(C)C)/c(=N/C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-7(2)13-12-14(8(3)4)10(15)6-9(18-12)11(16)17-5/h6-8H,1-5H3/b13-12-
InChIKeyPGLGOLRYTOYVGX-SEYXRHQNSA-N
MW270.35 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate

methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate (PubChem CID 622969) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate
PubChem CID622969
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(C(C)C)/c(=N/C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-7(2)13-12-14(8(3)4)10(15)6-9(18-12)11(16)17-5/h6-8H,1-5H3/b13-12-
InChIKeyPGLGOLRYTOYVGX-SEYXRHQNSA-N
XLogP1.59
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate (CID 622969) is methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate is COC(=O)c1cc(=O)n(C(C)C)/c(=N/C(C)C)s1.
What is the InChIKey of methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate?
The InChIKey is PGLGOLRYTOYVGX-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)13-12-14(8(3)4)10(15)6-9(18-12)11(16)17-5/h6-8H,1-5H3/b13-12-.
What are the key properties of methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate?
methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 622969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).