(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine

C20H14N4O2S2 — CID 90675447

IUPAC(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)s1
InChIInChI=1S/C20H14N4O2S2/c25-24(26)19-12-11-17(28-19)13-21-22-20-23(16-9-5-2-6-10-16)18(14-27-20)15-7-3-1-4-8-15/h1-14H/b21-13+,22-20-
InChIKeyWWZYKAXPZYSUSP-JFNKQFOPSA-N
MW406.49 g/mol
LogP5.11
Rot. Bonds5

About (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine

(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine (PubChem CID 90675447) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
PubChem CID90675447
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Name(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)s1
InChIInChI=1S/C20H14N4O2S2/c25-24(26)19-12-11-17(28-19)13-21-22-20-23(16-9-5-2-6-10-16)18(14-27-20)15-7-3-1-4-8-15/h1-14H/b21-13+,22-20-
InChIKeyWWZYKAXPZYSUSP-JFNKQFOPSA-N
XLogP5.11
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(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
(2Z)-2-[(E)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 90675437
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675451
(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)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
CID 139219992
2-(4-Nitrobenzylidenehydrazono)-3,4-diphenyl-2,3-dihydro-1,3-thiazole
CID 139219986
5-Methyl-3-(4-nitrophenyl)-2-[(thiophen-2-ylmethylene)hydrazono]-2,3-dihydro-1,3,4-thiadiazole
CID 164608589
N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23906285
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675463
N-benzyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]aniline
CID 9562684

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine (CID 90675447) is (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)s1.
What is the InChIKey of (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The InChIKey is WWZYKAXPZYSUSP-JFNKQFOPSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c25-24(26)19-12-11-17(28-19)13-21-22-20-23(16-9-5-2-6-10-16)18(14-27-20)15-7-3-1-4-8-15/h1-14H/b21-13+,22-20-.
What are the key properties of (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine has a molecular weight of 406.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 90675447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).