4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

C18H16N4O3S — CID 71459212

IUPAC4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H16N4O3S/c1-13(11-25-16-8-3-2-4-9-16)20-21-18-19-17(12-26-18)14-6-5-7-15(10-14)22(23)24/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+
InChIKeyKRBFPUHTIRCGIM-DEDYPNTBSA-N
MW368.42 g/mol
LogP4.59
Rot. Bonds7

About 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71459212) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71459212
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H16N4O3S/c1-13(11-25-16-8-3-2-4-9-16)20-21-18-19-17(12-26-18)14-6-5-7-15(10-14)22(23)24/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+
InChIKeyKRBFPUHTIRCGIM-DEDYPNTBSA-N
XLogP4.59
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71459212) is 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is C/C(COc1ccccc1)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is KRBFPUHTIRCGIM-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-13(11-25-16-8-3-2-4-9-16)20-21-18-19-17(12-26-18)14-6-5-7-15(10-14)22(23)24/h2-10,12H,11H2,1H3,(H,19,21)/b20-13+.
What are the key properties of 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 368.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71459212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).