methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate

C20H18N2O3S — CID 563803

IUPACmethyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2)/c(=N/Cc2ccccc2)s1
InChIInChI=1S/C20H18N2O3S/c1-25-19(24)17-12-18(23)22(14-16-10-6-3-7-11-16)20(26-17)21-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3/b21-20-
InChIKeyODBZZIQKXDPULL-MRCUWXFGSA-N
MW366.44 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate

methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 563803) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID563803
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccccc2)/c(=N/Cc2ccccc2)s1
InChIInChI=1S/C20H18N2O3S/c1-25-19(24)17-12-18(23)22(14-16-10-6-3-7-11-16)20(26-17)21-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3/b21-20-
InChIKeyODBZZIQKXDPULL-MRCUWXFGSA-N
XLogP2.85
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate (CID 563803) is methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate is COC(=O)c1cc(=O)n(Cc2ccccc2)/c(=N/Cc2ccccc2)s1.
What is the InChIKey of methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is ODBZZIQKXDPULL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-25-19(24)17-12-18(23)22(14-16-10-6-3-7-11-16)20(26-17)21-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3/b21-20-.
What are the key properties of methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate?
methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 563803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).