(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11BrN2O3S2 — CID 122713381

IUPAC(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)cc2O)SC(=S)N1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O3S2/c18-12-4-1-10(2-5-12)9-19-20-16(23)15(25-17(20)24)7-11-3-6-13(21)8-14(11)22/h1-9,21-22H/b15-7+,19-9+
InChIKeySCBFNLDERPHMDC-QKRIUYJUSA-N
MW435.32 g/mol
LogP4.10
Rot. Bonds3

About (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713381) has the molecular formula C17H11BrN2O3S2 and a molecular weight of 435.32 g/mol. Its IUPAC name is (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713381
Molecular FormulaC17H11BrN2O3S2
Molecular Weight435.32 g/mol
Exact Mass433.94
IUPAC Name(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)cc2O)SC(=S)N1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O3S2/c18-12-4-1-10(2-5-12)9-19-20-16(23)15(25-17(20)24)7-11-3-6-13(21)8-14(11)22/h1-9,21-22H/b15-7+,19-9+
InChIKeySCBFNLDERPHMDC-QKRIUYJUSA-N
XLogP4.10
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3697862
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713170
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713359
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166284
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713381) is (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)cc2O)SC(=S)N1/N=C/c1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SCBFNLDERPHMDC-QKRIUYJUSA-N. The full InChI is InChI=1S/C17H11BrN2O3S2/c18-12-4-1-10(2-5-12)9-19-20-16(23)15(25-17(20)24)7-11-3-6-13(21)8-14(11)22/h1-9,21-22H/b15-7+,19-9+.
What are the key properties of (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.32 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).