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

C21H18FN3O5S — CID 59517080

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)COCO2
InChIInChI=1S/C21H18FN3O5S/c1-27-16-8-14(17(22)15-10-29-11-30-19(15)16)18(20(31-3)25-21(26)28-2)24-13-6-4-12(9-23)5-7-13/h4-8H,10-11H2,1-3H3/b24-18-,25-20-
InChIKeyDCWTZFJKSJWEGI-FEAWKMQESA-N
MW443.46 g/mol
LogP4.22
Rot. Bonds4

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

methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 59517080) 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-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
PubChem CID59517080
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)COCO2
InChIInChI=1S/C21H18FN3O5S/c1-27-16-8-14(17(22)15-10-29-11-30-19(15)16)18(20(31-3)25-21(26)28-2)24-13-6-4-12(9-23)5-7-13/h4-8H,10-11H2,1-3H3/b24-18-,25-20-
InChIKeyDCWTZFJKSJWEGI-FEAWKMQESA-N
XLogP4.22
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 ≤ 54.22
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate (CID 59517080) is methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)COCO2.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is DCWTZFJKSJWEGI-FEAWKMQESA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-27-16-8-14(17(22)15-10-29-11-30-19(15)16)18(20(31-3)25-21(26)28-2)24-13-6-4-12(9-23)5-7-13/h4-8H,10-11H2,1-3H3/b24-18-,25-20-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 443.46 g/mol, XLogP of 4.22, 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-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).