(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine

C16H13IN4O2S — CID 173496412

IUPAC(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine
SMILESO=[N+]([O-])c1ccc(C/C=N/N=C/C=C\C(=NI)c2cccs2)cc1
InChIInChI=1S/C16H13IN4O2S/c17-20-15(16-4-2-12-24-16)3-1-10-18-19-11-9-13-5-7-14(8-6-13)21(22)23/h1-8,10-12H,9H2/b3-1-,18-10+,19-11+,20-15?
InChIKeyMDCPIDZZTADUNO-HJADBDFYSA-N
MW452.28 g/mol
LogP4.65
Rot. Bonds7

About (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine

(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine (PubChem CID 173496412) has the molecular formula C16H13IN4O2S and a molecular weight of 452.28 g/mol. Its IUPAC name is (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine.

Molecular Properties

Compound Name(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine
PubChem CID173496412
Molecular FormulaC16H13IN4O2S
Molecular Weight452.28 g/mol
Exact Mass451.98
IUPAC Name(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine
SMILESO=[N+]([O-])c1ccc(C/C=N/N=C/C=C\C(=NI)c2cccs2)cc1
InChIInChI=1S/C16H13IN4O2S/c17-20-15(16-4-2-12-24-16)3-1-10-18-19-11-9-13-5-7-14(8-6-13)21(22)23/h1-8,10-12H,9H2/b3-1-,18-10+,19-11+,20-15?
InChIKeyMDCPIDZZTADUNO-HJADBDFYSA-N
XLogP4.65
TPSA80.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

2-methyl-N-[(5-methyl-2-thienyl)methylene]-5-nitroaniline
CID 794170
N-benzyl-1-(5-nitrothiophen-2-yl)methanimine oxide
CID 164618265
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
(E)-4-(4-nitrophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675455
2-(4-Nitrophenyl)thiophene
CID 609512
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675462
(E)-1-(4-fluorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]methanimine
CID 172469804
3-Methyl-2-(4-nitrophenyl)thiophene
CID 15211844
N-(3-methylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
CID 724484
2-{[(E)-(4-nitrophenyl)methylidene]amino}-3-thiophenecarbonitrile
CID 9619299
2-methyl-3,5-dinitro-N-[(5-nitro-2-thienyl)methylene]aniline
CID 46502702

Frequently Asked Questions

What is the IUPAC name of (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine?
The IUPAC name of (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine (CID 173496412) is (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine.
What is the SMILES notation for (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine?
The canonical SMILES for (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine is O=[N+]([O-])c1ccc(C/C=N/N=C/C=C\C(=NI)c2cccs2)cc1.
What is the InChIKey of (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine?
The InChIKey is MDCPIDZZTADUNO-HJADBDFYSA-N. The full InChI is InChI=1S/C16H13IN4O2S/c17-20-15(16-4-2-12-24-16)3-1-10-18-19-11-9-13-5-7-14(8-6-13)21(22)23/h1-8,10-12H,9H2/b3-1-,18-10+,19-11+,20-15?.
What are the key properties of (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine?
(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine has a molecular weight of 452.28 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine is sourced from PubChem (CID 173496412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).