[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate

C15H13N3O4S — CID 2944684

IUPAC[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate
SMILESNC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4S/c16-15(11-6-8-12(9-7-11)18(20)21)17-22-14(19)10-23-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17)
InChIKeyFXSDYUXIDOAUCM-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.55
Rot. Bonds6

About [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate

[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate (PubChem CID 2944684) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate
PubChem CID2944684
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate
SMILESNC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4S/c16-15(11-6-8-12(9-7-11)18(20)21)17-22-14(19)10-23-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17)
InChIKeyFXSDYUXIDOAUCM-UHFFFAOYSA-N
XLogP2.55
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate?
The IUPAC name of [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate (CID 2944684) is [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate.
What is the SMILES notation for [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate?
The canonical SMILES for [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate is NC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate?
The InChIKey is FXSDYUXIDOAUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c16-15(11-6-8-12(9-7-11)18(20)21)17-22-14(19)10-23-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17).
What are the key properties of [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate?
[[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate has a molecular weight of 331.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-nitrophenyl)methylidene]amino] 2-phenylsulfanylacetate is sourced from PubChem (CID 2944684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).