methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate

C22H24FN3O5S — CID 173480677

IUPACmethyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)N=C(SC)/C(=N\Cc1ccc(N)cc1)c1cc(OC)c2c(c1F)OCCCO2
InChIInChI=1S/C22H24FN3O5S/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)25-12-13-5-7-14(24)8-6-13/h5-8,11H,4,9-10,12,24H2,1-3H3/b25-18-,26-21?
InChIKeyFRUKMOPJFNXIPX-LESVJEGASA-N
MW461.52 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate

methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 173480677) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
PubChem CID173480677
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Namemethyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)N=C(SC)/C(=N\Cc1ccc(N)cc1)c1cc(OC)c2c(c1F)OCCCO2
InChIInChI=1S/C22H24FN3O5S/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)25-12-13-5-7-14(24)8-6-13/h5-8,11H,4,9-10,12,24H2,1-3H3/b25-18-,26-21?
InChIKeyFRUKMOPJFNXIPX-LESVJEGASA-N
XLogP4.09
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516841
methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
CID 59516862
methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516865
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516953
methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59516958
methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
CID 59517023
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517115
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59517344
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59517374
methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate
CID 59517411
methyl 2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72312725
[2-(4-Cyanophenylimino)-2-(5-fluoro-8-methoxy-2,3-dihydrobenzo[1,4]dioxin-6-yl)-1-methylsulfanylethylidene]carbamic acid methyl ester
CID 72312729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate (CID 173480677) is methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate is COC(=O)N=C(SC)/C(=N\Cc1ccc(N)cc1)c1cc(OC)c2c(c1F)OCCCO2.
What is the InChIKey of methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is FRUKMOPJFNXIPX-LESVJEGASA-N. The full InChI is InChI=1S/C22H24FN3O5S/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)25-12-13-5-7-14(24)8-6-13/h5-8,11H,4,9-10,12,24H2,1-3H3/b25-18-,26-21?.
What are the key properties of methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate?
methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 461.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173480677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).