(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H8BrNO2S2 — CID 71569387

IUPAC(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C13H8BrNO2S2/c14-9-1-2-10-8(5-9)3-7(6-17-10)4-11-12(16)15-13(18)19-11/h1-5H,6H2,(H,15,16,18)/b11-4-
InChIKeyORCHEVQYGCNYPP-WCIBSUBMSA-N
MW354.25 g/mol
LogP3.26
Rot. Bonds1

About (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71569387) has the molecular formula C13H8BrNO2S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71569387
Molecular FormulaC13H8BrNO2S2
Molecular Weight354.25 g/mol
Exact Mass352.92
IUPAC Name(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C13H8BrNO2S2/c14-9-1-2-10-8(5-9)3-7(6-17-10)4-11-12(16)15-13(18)19-11/h1-5H,6H2,(H,15,16,18)/b11-4-
InChIKeyORCHEVQYGCNYPP-WCIBSUBMSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71569387) is (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ORCHEVQYGCNYPP-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H8BrNO2S2/c14-9-1-2-10-8(5-9)3-7(6-17-10)4-11-12(16)15-13(18)19-11/h1-5H,6H2,(H,15,16,18)/b11-4-.
What are the key properties of (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 354.25 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71569387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).