3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine

C15H10N4O4S — CID 139218619

IUPAC3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine
SMILES[H]/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4S/c16-15-17(11-5-7-13(8-6-11)19(22)23)14(9-24-15)10-1-3-12(4-2-10)18(20)21/h1-9,16H/b16-15-
InChIKeyOIYDYENSMXUPIY-NXVVXOECSA-N
MW342.34 g/mol
LogP3.50
Rot. Bonds4

About 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine

3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 139218619) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID139218619
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine
SMILES[H]/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4S/c16-15-17(11-5-7-13(8-6-11)19(22)23)14(9-24-15)10-1-3-12(4-2-10)18(20)21/h1-9,16H/b16-15-
InChIKeyOIYDYENSMXUPIY-NXVVXOECSA-N
XLogP3.50
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

3,4-bis(4-methylphenyl)-1,3-thiazol-2-imine
CID 4658310
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
CID 98172711
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518
5-imino-1,3-bis(4-nitrophenyl)imidazolidine-2,4-dione
CID 163725711
4-(4-chlorophenyl)-3-(2,5-dichlorophenyl)-1,3-thiazol-2-imine
CID 2806629
4-(4-chlorophenyl)-3-(3-methylsulfanylphenyl)-1,3-thiazol-2-imine;hydrochloride
CID 2806580
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 71691514
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767
2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 71902601
CID 140650364
CID 140650364

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine (CID 139218619) is 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine is [H]/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is OIYDYENSMXUPIY-NXVVXOECSA-N. The full InChI is InChI=1S/C15H10N4O4S/c16-15-17(11-5-7-13(8-6-11)19(22)23)14(9-24-15)10-1-3-12(4-2-10)18(20)21/h1-9,16H/b16-15-.
What are the key properties of 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine?
3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 342.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 139218619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).