methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate

C21H18FN3O5S — CID 59516862

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCO2
InChIInChI=1S/C21H18FN3O5S/c1-27-15-10-14(16(22)19-18(15)29-8-9-30-19)17(20(31-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-17-,25-20-
InChIKeySUYVGWCVYMTSKH-SLPUAWSHSA-N
MW443.46 g/mol
LogP4.13
Rot. Bonds4

About methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 59516862) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
PubChem CID59516862
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCO2
InChIInChI=1S/C21H18FN3O5S/c1-27-15-10-14(16(22)19-18(15)29-8-9-30-19)17(20(31-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-17-,25-20-
InChIKeySUYVGWCVYMTSKH-SLPUAWSHSA-N
XLogP4.13
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.13
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-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate (CID 59516862) is methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)OCCO2.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is SUYVGWCVYMTSKH-SLPUAWSHSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-27-15-10-14(16(22)19-18(15)29-8-9-30-19)17(20(31-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-17-,25-20-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 443.46 g/mol, XLogP of 4.13, 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-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59516862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).