(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C8H6N2O2S2 — CID 1404043

IUPAC(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C8H6N2O2S2/c9-10-7(11)6(14-8(10)13)4-5-2-1-3-12-5/h1-4H,9H2/b6-4+
InChIKeyCKJIJKBWEPBBIS-GQCTYLIASA-N
MW226.28 g/mol
LogP1.35
Rot. Bonds1

About (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1404043) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1404043
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C8H6N2O2S2/c9-10-7(11)6(14-8(10)13)4-5-2-1-3-12-5/h1-4H,9H2/b6-4+
InChIKeyCKJIJKBWEPBBIS-GQCTYLIASA-N
XLogP1.35
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1404043) is (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is NN1C(=O)/C(=C\c2ccco2)SC1=S.
What is the InChIKey of (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CKJIJKBWEPBBIS-GQCTYLIASA-N. The full InChI is InChI=1S/C8H6N2O2S2/c9-10-7(11)6(14-8(10)13)4-5-2-1-3-12-5/h1-4H,9H2/b6-4+.
What are the key properties of (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 226.28 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-amino-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1404043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).