N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine

C18H15N3O2S — CID 716489

IUPACN-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O2S/c1-2-11-20-17(14-7-4-3-5-8-14)13-24-18(20)19-15-9-6-10-16(12-15)21(22)23/h2-10,12-13H,1,11H2/b19-18-
InChIKeyYKTDBFRNXMIPFJ-HNENSFHCSA-N
MW337.40 g/mol
LogP4.54
Rot. Bonds5

About N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine

N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 716489) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID716489
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccccc2)cs/c1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O2S/c1-2-11-20-17(14-7-4-3-5-8-14)13-24-18(20)19-15-9-6-10-16(12-15)21(22)23/h2-10,12-13H,1,11H2/b19-18-
InChIKeyYKTDBFRNXMIPFJ-HNENSFHCSA-N
XLogP4.54
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine (CID 716489) is N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is YKTDBFRNXMIPFJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-2-11-20-17(14-7-4-3-5-8-14)13-24-18(20)19-15-9-6-10-16(12-15)21(22)23/h2-10,12-13H,1,11H2/b19-18-.
What are the key properties of N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine?
N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 337.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).