methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C20H18FN3O4S — CID 59517115

IUPACmethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18FN3O4S/c1-26-16-8-6-12(9-17(16)27-2)18(19(29-4)24-20(25)28-3)23-14-7-5-13(11-22)15(21)10-14/h5-10H,1-4H3/b23-18-,24-19-
InChIKeyCQQUFBFARKUILT-KVOJEJHXSA-N
MW415.45 g/mol
LogP4.36
Rot. Bonds5

About methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59517115) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59517115
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Namemethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H18FN3O4S/c1-26-16-8-6-12(9-17(16)27-2)18(19(29-4)24-20(25)28-3)23-14-7-5-13(11-22)15(21)10-14/h5-10H,1-4H3/b23-18-,24-19-
InChIKeyCQQUFBFARKUILT-KVOJEJHXSA-N
XLogP4.36
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59517115) is methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is CQQUFBFARKUILT-KVOJEJHXSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-26-16-8-6-12(9-17(16)27-2)18(19(29-4)24-20(25)28-3)23-14-7-5-13(11-22)15(21)10-14/h5-10H,1-4H3/b23-18-,24-19-.
What are the key properties of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 415.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).