(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C10H7BrN2O2S2 — CID 1337374

IUPAC(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2cc(O)ccc2Br)SC1=S
InChIInChI=1S/C10H7BrN2O2S2/c11-7-2-1-6(14)3-5(7)4-8-9(15)13(12)10(16)17-8/h1-4,14H,12H2/b8-4+
InChIKeyRKKNTDIGOPLKJB-XBXARRHUSA-N
MW331.22 g/mol
LogP2.23
Rot. Bonds1

About (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1337374) has the molecular formula C10H7BrN2O2S2 and a molecular weight of 331.22 g/mol. Its IUPAC name is (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1337374
Molecular FormulaC10H7BrN2O2S2
Molecular Weight331.22 g/mol
Exact Mass329.91
IUPAC Name(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2cc(O)ccc2Br)SC1=S
InChIInChI=1S/C10H7BrN2O2S2/c11-7-2-1-6(14)3-5(7)4-8-9(15)13(12)10(16)17-8/h1-4,14H,12H2/b8-4+
InChIKeyRKKNTDIGOPLKJB-XBXARRHUSA-N
XLogP2.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
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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Related Compounds

3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
(5E)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6478150
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936453
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478
(5Z)-5-[(4-hydroxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158965558
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713381
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347914
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
(5Z)-3-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494

Frequently Asked Questions

What is the IUPAC name of (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1337374) is (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is NN1C(=O)/C(=C\c2cc(O)ccc2Br)SC1=S.
What is the InChIKey of (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKKNTDIGOPLKJB-XBXARRHUSA-N. The full InChI is InChI=1S/C10H7BrN2O2S2/c11-7-2-1-6(14)3-5(7)4-8-9(15)13(12)10(16)17-8/h1-4,14H,12H2/b8-4+.
What are the key properties of (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 331.22 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-amino-5-[(2-bromo-5-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1337374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).