tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

C24H32FN3O5S — CID 137474674

IUPACtert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESC=C(/C(F)=C\C=C/C)[C@]1(COCc2ccccc2)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H32FN3O5S/c1-7-8-14-20(25)18(2)24(16-32-15-19-12-10-9-11-13-19)17-34(30,31)28(6)21(27-24)26-22(29)33-23(3,4)5/h7-14H,2,15-17H2,1,3-6H3,(H,26,27,29)/b8-7-,20-14+/t24-/m0/s1
InChIKeyJEAAPACOPOTAIJ-HCMQSBLYSA-N
MW493.60 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 137474674) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID137474674
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Nametert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESC=C(/C(F)=C\C=C/C)[C@]1(COCc2ccccc2)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H32FN3O5S/c1-7-8-14-20(25)18(2)24(16-32-15-19-12-10-9-11-13-19)17-34(30,31)28(6)21(27-24)26-22(29)33-23(3,4)5/h7-14H,2,15-17H2,1,3-6H3,(H,26,27,29)/b8-7-,20-14+/t24-/m0/s1
InChIKeyJEAAPACOPOTAIJ-HCMQSBLYSA-N
XLogP4.08
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 129201948
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-phenylmethoxyethyl)pyrazole-3-carboxylate
CID 162349443
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 88594147
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 121419809
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 135144005
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 137474674) is tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is C=C(/C(F)=C\C=C/C)[C@]1(COCc2ccccc2)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is JEAAPACOPOTAIJ-HCMQSBLYSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-7-8-14-20(25)18(2)24(16-32-15-19-12-10-9-11-13-19)17-34(30,31)28(6)21(27-24)26-22(29)33-23(3,4)5/h7-14H,2,15-17H2,1,3-6H3,(H,26,27,29)/b8-7-,20-14+/t24-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 493.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-2-methyl-1,1-dioxo-5-(phenylmethoxymethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 137474674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).