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

C22H16N4O2S — CID 139219986

IUPAC(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H16N4O2S/c27-26(28)20-13-11-17(12-14-20)15-23-24-22-25(19-9-5-2-6-10-19)21(16-29-22)18-7-3-1-4-8-18/h1-16H/b23-15+,24-22-
InChIKeyRZRZAAMFCZDGPD-PLZJBTPPSA-N
MW400.46 g/mol
LogP5.05
Rot. Bonds5

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

(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine (PubChem CID 139219986) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
PubChem CID139219986
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H16N4O2S/c27-26(28)20-13-11-17(12-14-20)15-23-24-22-25(19-9-5-2-6-10-19)21(16-29-22)18-7-3-1-4-8-18/h1-16H/b23-15+,24-22-
InChIKeyRZRZAAMFCZDGPD-PLZJBTPPSA-N
XLogP5.05
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine (CID 139219986) is (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
The InChIKey is RZRZAAMFCZDGPD-PLZJBTPPSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-26(28)20-13-11-17(12-14-20)15-23-24-22-25(19-9-5-2-6-10-19)21(16-29-22)18-7-3-1-4-8-18/h1-16H/b23-15+,24-22-.
What are the key properties of (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine?
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine has a molecular weight of 400.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-nitrophenyl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 139219986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).