5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C17H14N4O2S — CID 4057416

IUPAC5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1sc(NN=Cc2ccccc2[N+](=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C17H14N4O2S/c1-12-16(13-7-3-2-4-8-13)19-17(24-12)20-18-11-14-9-5-6-10-15(14)21(22)23/h2-11H,1H3,(H,19,20)
InChIKeyZJBVFYROEBQRDZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.47
Rot. Bonds5

About 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 4057416) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID4057416
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1sc(NN=Cc2ccccc2[N+](=O)[O-])nc1-c1ccccc1
InChIInChI=1S/C17H14N4O2S/c1-12-16(13-7-3-2-4-8-13)19-17(24-12)20-18-11-14-9-5-6-10-15(14)21(22)23/h2-11H,1H3,(H,19,20)
InChIKeyZJBVFYROEBQRDZ-UHFFFAOYSA-N
XLogP4.47
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 4057416) is 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Cc1sc(NN=Cc2ccccc2[N+](=O)[O-])nc1-c1ccccc1.
What is the InChIKey of 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is ZJBVFYROEBQRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-12-16(13-7-3-2-4-8-13)19-17(24-12)20-18-11-14-9-5-6-10-15(14)21(22)23/h2-11H,1H3,(H,19,20).
What are the key properties of 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 338.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 4057416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).