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

C23H26FN3O5S — CID 19357877

IUPACethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H26FN3O5S/c1-4-20-21(16-8-11-18(30-3)19(12-16)32-14-24)26-27(23(29)33-20)13-15-6-9-17(10-7-15)25-22(28)31-5-2/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyZXYMHFPNTLIZNZ-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.42
Rot. Bonds9

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

ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 19357877) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID19357877
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Nameethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H26FN3O5S/c1-4-20-21(16-8-11-18(30-3)19(12-16)32-14-24)26-27(23(29)33-20)13-15-6-9-17(10-7-15)25-22(28)31-5-2/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyZXYMHFPNTLIZNZ-UHFFFAOYSA-N
XLogP5.42
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 19357877) is ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1.
What is the InChIKey of ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is ZXYMHFPNTLIZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-4-20-21(16-8-11-18(30-3)19(12-16)32-14-24)26-27(23(29)33-20)13-15-6-9-17(10-7-15)25-22(28)31-5-2/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28).
What are the key properties of ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 475.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 19357877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).