(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H7BrN2O4S2 — CID 118712046

IUPAC(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C14H7BrN2O4S2/c15-10-3-1-7(17(19)20)5-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6-
InChIKeyZGJFXDRVSYXOLA-SDQBBNPISA-N
MW411.26 g/mol
LogP4.11
Rot. Bonds3

About (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118712046) has the molecular formula C14H7BrN2O4S2 and a molecular weight of 411.26 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118712046
Molecular FormulaC14H7BrN2O4S2
Molecular Weight411.26 g/mol
Exact Mass409.90
IUPAC Name(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C14H7BrN2O4S2/c15-10-3-1-7(17(19)20)5-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6-
InChIKeyZGJFXDRVSYXOLA-SDQBBNPISA-N
XLogP4.11
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118712046) is (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZGJFXDRVSYXOLA-SDQBBNPISA-N. The full InChI is InChI=1S/C14H7BrN2O4S2/c15-10-3-1-7(17(19)20)5-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6-.
What are the key properties of (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118712046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).