tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate

C21H30FN3O4S — CID 176700405

IUPACtert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate
SMILESC=N/N=C(\C(S)=C(C)C)c1ccc(F)cc1OCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H30FN3O4S/c1-14(2)19(30)18(25-23-6)16-8-7-15(22)13-17(16)28-12-11-27-10-9-24-20(26)29-21(3,4)5/h7-8,13,30H,6,9-12H2,1-5H3,(H,24,26)/b25-18-
InChIKeyYZZWEEYSSLLEJD-BWAHOGKJSA-N
MW439.55 g/mol
LogP4.37
Rot. Bonds10

About tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700405) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate
PubChem CID176700405
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate
SMILESC=N/N=C(\C(S)=C(C)C)c1ccc(F)cc1OCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H30FN3O4S/c1-14(2)19(30)18(25-23-6)16-8-7-15(22)13-17(16)28-12-11-27-10-9-24-20(26)29-21(3,4)5/h7-8,13,30H,6,9-12H2,1-5H3,(H,24,26)/b25-18-
InChIKeyYZZWEEYSSLLEJD-BWAHOGKJSA-N
XLogP4.37
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
N-[2-[2-(5-fluoro-2-prop-1-en-2-ylphenoxy)ethoxy]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 176700728
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[2-[2-(4-formyl-2-hydroxyphenoxy)ethoxy]ethyl]carbamate
CID 126635727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate (CID 176700405) is tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate is C=N/N=C(\C(S)=C(C)C)c1ccc(F)cc1OCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is YZZWEEYSSLLEJD-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-14(2)19(30)18(25-23-6)16-8-7-15(22)13-17(16)28-12-11-27-10-9-24-20(26)29-21(3,4)5/h7-8,13,30H,6,9-12H2,1-5H3,(H,24,26)/b25-18-.
What are the key properties of tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 439.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).