methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate

C22H20FN3O5S — CID 59517023

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCCO2
InChIInChI=1S/C22H20FN3O5S/c1-28-16-11-15(17(23)20-19(16)30-9-4-10-31-20)18(21(32-3)26-22(27)29-2)25-14-7-5-13(12-24)6-8-14/h5-8,11H,4,9-10H2,1-3H3/b25-18-,26-21-
InChIKeyKTEYNGXJWSBDKT-BOYWZWHKSA-N
MW457.48 g/mol
LogP4.52
Rot. Bonds4

About methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 59517023) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
PubChem CID59517023
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCCO2
InChIInChI=1S/C22H20FN3O5S/c1-28-16-11-15(17(23)20-19(16)30-9-4-10-31-20)18(21(32-3)26-22(27)29-2)25-14-7-5-13(12-24)6-8-14/h5-8,11H,4,9-10H2,1-3H3/b25-18-,26-21-
InChIKeyKTEYNGXJWSBDKT-BOYWZWHKSA-N
XLogP4.52
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate (CID 59517023) is methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCCO2.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is KTEYNGXJWSBDKT-BOYWZWHKSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-28-16-11-15(17(23)20-19(16)30-9-4-10-31-20)18(21(32-3)26-22(27)29-2)25-14-7-5-13(12-24)6-8-14/h5-8,11H,4,9-10H2,1-3H3/b25-18-,26-21-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 457.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).