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

C23H24F3N3O5S — CID 19358141

IUPACethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC(F)(F)F)c(OC)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H24F3N3O5S/c1-4-19-20(15-8-11-17(18(12-15)32-3)34-23(24,25)26)28-29(22(31)35-19)13-14-6-9-16(10-7-14)27-21(30)33-5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30)
InChIKeyQFSQBPPFHUVLPH-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.01
Rot. Bonds8

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

ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 19358141) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID19358141
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Nameethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC(F)(F)F)c(OC)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H24F3N3O5S/c1-4-19-20(15-8-11-17(18(12-15)32-3)34-23(24,25)26)28-29(22(31)35-19)13-14-6-9-16(10-7-14)27-21(30)33-5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30)
InChIKeyQFSQBPPFHUVLPH-UHFFFAOYSA-N
XLogP6.01
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.01
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-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 19358141) is ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-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-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC(F)(F)F)c(OC)c3)C(CC)SC2=O)cc1.
What is the InChIKey of ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is QFSQBPPFHUVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S/c1-4-19-20(15-8-11-17(18(12-15)32-3)34-23(24,25)26)28-29(22(31)35-19)13-14-6-9-16(10-7-14)27-21(30)33-5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30).
What are the key properties of ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 511.52 g/mol, XLogP of 6.01, 8 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-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 19358141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).