methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C13H9N3O5S — CID 144675343

IUPACmethyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5S/c1-21-13(18)10(6-14)12-15(11(17)7-22-12)8-2-4-9(5-3-8)16(19)20/h2-5H,7H2,1H3/b12-10-
InChIKeyUZVDHJXXSODIFQ-BENRWUELSA-N
MW319.30 g/mol
LogP1.58
Rot. Bonds3

About methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 144675343) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID144675343
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Namemethyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5S/c1-21-13(18)10(6-14)12-15(11(17)7-22-12)8-2-4-9(5-3-8)16(19)20/h2-5H,7H2,1H3/b12-10-
InChIKeyUZVDHJXXSODIFQ-BENRWUELSA-N
XLogP1.58
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 144675343) is methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is UZVDHJXXSODIFQ-BENRWUELSA-N. The full InChI is InChI=1S/C13H9N3O5S/c1-21-13(18)10(6-14)12-15(11(17)7-22-12)8-2-4-9(5-3-8)16(19)20/h2-5H,7H2,1H3/b12-10-.
What are the key properties of methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 319.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 144675343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).