methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate

C23H23F2N3O6S — CID 19357850

IUPACmethyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C23H23F2N3O6S/c1-4-18-19(14-7-10-16(32-2)17(11-14)34-22(24)25)27-28(23(31)35-18)12-13-5-8-15(9-6-13)26-20(29)21(30)33-3/h5-11,18,22H,4,12H2,1-3H3,(H,26,29)
InChIKeyLFZYALLGOINTAF-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.26
Rot. Bonds8

About methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate

methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate (PubChem CID 19357850) has the molecular formula C23H23F2N3O6S and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate
PubChem CID19357850
Molecular FormulaC23H23F2N3O6S
Molecular Weight507.52 g/mol
Exact Mass507.13
IUPAC Namemethyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C23H23F2N3O6S/c1-4-18-19(14-7-10-16(32-2)17(11-14)34-22(24)25)27-28(23(31)35-18)12-13-5-8-15(9-6-13)26-20(29)21(30)33-3/h5-11,18,22H,4,12H2,1-3H3,(H,26,29)
InChIKeyLFZYALLGOINTAF-UHFFFAOYSA-N
XLogP4.26
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate (CID 19357850) is methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate is CCC1SC(=O)N(Cc2ccc(NC(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The InChIKey is LFZYALLGOINTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O6S/c1-4-18-19(14-7-10-16(32-2)17(11-14)34-22(24)25)27-28(23(31)35-18)12-13-5-8-15(9-6-13)26-20(29)21(30)33-3/h5-11,18,22H,4,12H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate has a molecular weight of 507.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate is sourced from PubChem (CID 19357850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).