(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H9N3O4S2 — CID 122713505

IUPAC(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O4S2/c19-14-13(8-12-5-2-6-22-12)24-15(23)17(14)16-9-10-3-1-4-11(7-10)18(20)21/h1-9H/b13-8+,16-9+
InChIKeyULWHURWNDQKZOQ-CTWANCMXSA-N
MW359.39 g/mol
LogP3.42
Rot. Bonds4

About (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713505) has the molecular formula C15H9N3O4S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713505
Molecular FormulaC15H9N3O4S2
Molecular Weight359.39 g/mol
Exact Mass359.00
IUPAC Name(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccco2)SC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O4S2/c19-14-13(8-12-5-2-6-22-12)24-15(23)17(14)16-9-10-3-1-4-11(7-10)18(20)21/h1-9H/b13-8+,16-9+
InChIKeyULWHURWNDQKZOQ-CTWANCMXSA-N
XLogP3.42
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713505) is (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccco2)SC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ULWHURWNDQKZOQ-CTWANCMXSA-N. The full InChI is InChI=1S/C15H9N3O4S2/c19-14-13(8-12-5-2-6-22-12)24-15(23)17(14)16-9-10-3-1-4-11(7-10)18(20)21/h1-9H/b13-8+,16-9+.
What are the key properties of (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 359.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).