(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine

C12H9N3O2S — CID 122707277

IUPAC(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine
SMILESO=[N+]([O-])c1cnc(/N=C/C=C\c2ccccc2)s1
InChIInChI=1S/C12H9N3O2S/c16-15(17)11-9-14-12(18-11)13-8-4-7-10-5-2-1-3-6-10/h1-9H/b7-4-,13-8+
InChIKeyXFIHZTPZSSWIGX-PZADHXCOSA-N
MW259.29 g/mol
LogP3.47
Rot. Bonds4

About (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine

(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine (PubChem CID 122707277) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine
PubChem CID122707277
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine
SMILESO=[N+]([O-])c1cnc(/N=C/C=C\c2ccccc2)s1
InChIInChI=1S/C12H9N3O2S/c16-15(17)11-9-14-12(18-11)13-8-4-7-10-5-2-1-3-6-10/h1-9H/b7-4-,13-8+
InChIKeyXFIHZTPZSSWIGX-PZADHXCOSA-N
XLogP3.47
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine (CID 122707277) is (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine is O=[N+]([O-])c1cnc(/N=C/C=C\c2ccccc2)s1.
What is the InChIKey of (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine?
The InChIKey is XFIHZTPZSSWIGX-PZADHXCOSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-15(17)11-9-14-12(18-11)13-8-4-7-10-5-2-1-3-6-10/h1-9H/b7-4-,13-8+.
What are the key properties of (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine?
(E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine has a molecular weight of 259.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-N-(5-nitro-1,3-thiazol-2-yl)-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 122707277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).