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

C23H24FN3O6S — CID 19357868

IUPACmethyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-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(OCF)c(OC)c1
InChIInChI=1S/C23H24FN3O6S/c1-4-19-20(15-7-10-17(33-13-24)18(11-15)31-2)26-27(23(30)34-19)12-14-5-8-16(9-6-14)25-21(28)22(29)32-3/h5-11,19H,4,12-13H2,1-3H3,(H,25,28)
InChIKeySAPQSCWUVZPFBZ-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.96
Rot. Bonds8

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

methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate (PubChem CID 19357868) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate
PubChem CID19357868
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Namemethyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-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(OCF)c(OC)c1
InChIInChI=1S/C23H24FN3O6S/c1-4-19-20(15-7-10-17(33-13-24)18(11-15)31-2)26-27(23(30)34-19)12-14-5-8-16(9-6-14)25-21(28)22(29)32-3/h5-11,19H,4,12-13H2,1-3H3,(H,25,28)
InChIKeySAPQSCWUVZPFBZ-UHFFFAOYSA-N
XLogP3.96
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.96
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-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate (CID 19357868) is methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-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(OCF)c(OC)c1.
What is the InChIKey of methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
The InChIKey is SAPQSCWUVZPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-4-19-20(15-7-10-17(33-13-24)18(11-15)31-2)26-27(23(30)34-19)12-14-5-8-16(9-6-14)25-21(28)22(29)32-3/h5-11,19H,4,12-13H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate?
methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate has a molecular weight of 489.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]anilino]-2-oxoacetate is sourced from PubChem (CID 19357868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).