ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate

C21H14FN3O4S — CID 155927271

IUPACethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)c2sc3c(F)cccc3c2O1
InChIInChI=1S/C21H14FN3O4S/c1-2-28-11-24-21-15(10-23)17(12-6-8-13(9-7-12)25(26)27)20-18(29-21)14-4-3-5-16(22)19(14)30-20/h3-9,11,17H,2H2,1H3/b24-11+
InChIKeyPTWGQKKHQMHTKV-BHGWPJFGSA-N
MW423.43 g/mol
LogP5.27
Rot. Bonds5

About ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate

ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate (PubChem CID 155927271) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
PubChem CID155927271
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Nameethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)c2sc3c(F)cccc3c2O1
InChIInChI=1S/C21H14FN3O4S/c1-2-28-11-24-21-15(10-23)17(12-6-8-13(9-7-12)25(26)27)20-18(29-21)14-4-3-5-16(22)19(14)30-20/h3-9,11,17H,2H2,1H3/b24-11+
InChIKeyPTWGQKKHQMHTKV-BHGWPJFGSA-N
XLogP5.27
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.27
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 168859829
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
CID 155927400
ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
CID 139237696
3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 167529808
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 165111952
ethyl (1E)-N-[9-chloro-3-cyano-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 167529843
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
CID 102552216
[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
CID 134873516
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
CID 164608462
ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate (CID 155927271) is ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)c2sc3c(F)cccc3c2O1.
What is the InChIKey of ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
The InChIKey is PTWGQKKHQMHTKV-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c1-2-28-11-24-21-15(10-23)17(12-6-8-13(9-7-12)25(26)27)20-18(29-21)14-4-3-5-16(22)19(14)30-20/h3-9,11,17H,2H2,1H3/b24-11+.
What are the key properties of ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate?
ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate has a molecular weight of 423.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate is sourced from PubChem (CID 155927271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).