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

C12H12N4O2S2 — CID 118718852

IUPAC(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C)csc1=N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N4O2S2/c1-3-6-15-9(2)8-19-12(15)14-13-7-10-4-5-11(20-10)16(17)18/h3-5,7-8H,1,6H2,2H3/b13-7+,14-12?
InChIKeyOOTCVJVLPIHPHP-LAGKAIQLSA-N
MW308.39 g/mol
LogP2.95
Rot. Bonds5

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

(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 118718852) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID118718852
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C)csc1=N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N4O2S2/c1-3-6-15-9(2)8-19-12(15)14-13-7-10-4-5-11(20-10)16(17)18/h3-5,7-8H,1,6H2,2H3/b13-7+,14-12?
InChIKeyOOTCVJVLPIHPHP-LAGKAIQLSA-N
XLogP2.95
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.95
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': 'isolated_alkene', '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

N-tert-butyl-1-(5-nitrothiophen-2-yl)methanimine oxide
CID 164627317
(2Z)-2-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 90675435
(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675441
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
(2Z)-2-[(E)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 90675433
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
4-methyl-N-[(5-nitro-2-thienyl)methylene]-1-piperazinamine
CID 5342659
N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine
CID 869868
(Z)-N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine
CID 5413963
2-[(5-Nitrothiophen-2-yl)methylideneamino]guanidine
CID 432427
2-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]guanidine
CID 5477310
2-[(E)-(5-nitrothiophen-2-yl)methylideneamino]guanidine
CID 9573475

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (CID 118718852) is (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(C)csc1=N/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is OOTCVJVLPIHPHP-LAGKAIQLSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-3-6-15-9(2)8-19-12(15)14-13-7-10-4-5-11(20-10)16(17)18/h3-5,7-8H,1,6H2,2H3/b13-7+,14-12?.
What are the key properties of (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
(E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 308.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 118718852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).