3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one

C8H5N3O3S3 — CID 14726604

IUPAC3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SCC(=S)N1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H5N3O3S3/c12-8-10(6(15)4-16-8)9-3-5-1-2-7(17-5)11(13)14/h1-3H,4H2/b9-3+
InChIKeyFIXKGPMZMBMIER-YCRREMRBSA-N
MW287.35 g/mol
LogP2.49
Rot. Bonds3

About 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one

3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 14726604) has the molecular formula C8H5N3O3S3 and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID14726604
Molecular FormulaC8H5N3O3S3
Molecular Weight287.35 g/mol
Exact Mass286.95
IUPAC Name3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1SCC(=S)N1/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H5N3O3S3/c12-8-10(6(15)4-16-8)9-3-5-1-2-7(17-5)11(13)14/h1-3H,4H2/b9-3+
InChIKeyFIXKGPMZMBMIER-YCRREMRBSA-N
XLogP2.49
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 14726604) is 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1SCC(=S)N1/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is FIXKGPMZMBMIER-YCRREMRBSA-N. The full InChI is InChI=1S/C8H5N3O3S3/c12-8-10(6(15)4-16-8)9-3-5-1-2-7(17-5)11(13)14/h1-3H,4H2/b9-3+.
What are the key properties of 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one?
3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 287.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 14726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).