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

C14H8BrNO2S2 — CID 7559655

IUPAC(5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1S/C(=C/c2ccco2)C(=S)N1c1ccccc1Br
InChIInChI=1S/C14H8BrNO2S2/c15-10-5-1-2-6-11(10)16-13(19)12(20-14(16)17)8-9-4-3-7-18-9/h1-8H/b12-8+
InChIKeyDXSSKFQZTQZSPW-XYOKQWHBSA-N
MW366.26 g/mol
LogP5.08
Rot. Bonds2

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

(5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 7559655) has the molecular formula C14H8BrNO2S2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID7559655
Molecular FormulaC14H8BrNO2S2
Molecular Weight366.26 g/mol
Exact Mass364.92
IUPAC Name(5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1S/C(=C/c2ccco2)C(=S)N1c1ccccc1Br
InChIInChI=1S/C14H8BrNO2S2/c15-10-5-1-2-6-11(10)16-13(19)12(20-14(16)17)8-9-4-3-7-18-9/h1-8H/b12-8+
InChIKeyDXSSKFQZTQZSPW-XYOKQWHBSA-N
XLogP5.08
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-benzylidene-3-(2-bromophenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7559652
(5E)-5-(furan-2-ylmethylidene)-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837217
3-(2-fluorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3887838
2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204364
3-(4-ethoxyphenyl)-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1284167
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
3-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875
3-(1,1-dihydroxythiolan-3-yl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173115537
(5E)-3-(2-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836923
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656478

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 7559655) is (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1S/C(=C/c2ccco2)C(=S)N1c1ccccc1Br.
What is the InChIKey of (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is DXSSKFQZTQZSPW-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H8BrNO2S2/c15-10-5-1-2-6-11(10)16-13(19)12(20-14(16)17)8-9-4-3-7-18-9/h1-8H/b12-8+.
What are the key properties of (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
(5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 366.26 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-bromophenyl)-5-(furan-2-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 7559655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).