2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide

C16H9N3O5S — CID 3409084

IUPAC2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide
SMILESN#CC(C(N)=O)=C1Oc2c(cc(O)cc2-c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C16H9N3O5S/c17-7-12(15(18)21)16-24-14-11(5-10(20)6-13(14)25-16)8-1-3-9(4-2-8)19(22)23/h1-6,20H,(H2,18,21)
InChIKeyBZVHWPKATSXWLL-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.67
Rot. Bonds3

About 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide

2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide (PubChem CID 3409084) has the molecular formula C16H9N3O5S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide
PubChem CID3409084
Molecular FormulaC16H9N3O5S
Molecular Weight355.33 g/mol
Exact Mass355.03
IUPAC Name2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide
SMILESN#CC(C(N)=O)=C1Oc2c(cc(O)cc2-c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C16H9N3O5S/c17-7-12(15(18)21)16-24-14-11(5-10(20)6-13(14)25-16)8-1-3-9(4-2-8)19(22)23/h1-6,20H,(H2,18,21)
InChIKeyBZVHWPKATSXWLL-UHFFFAOYSA-N
XLogP2.67
TPSA139.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide?
The IUPAC name of 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide (CID 3409084) is 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide is N#CC(C(N)=O)=C1Oc2c(cc(O)cc2-c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide?
The InChIKey is BZVHWPKATSXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O5S/c17-7-12(15(18)21)16-24-14-11(5-10(20)6-13(14)25-16)8-1-3-9(4-2-8)19(22)23/h1-6,20H,(H2,18,21).
What are the key properties of 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide?
2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide has a molecular weight of 355.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide is sourced from PubChem (CID 3409084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).