4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C17H10BrNO4S2 — CID 19174052

IUPAC4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1
InChIInChI=1S/C17H10BrNO4S2/c18-12-7-9(1-6-13(12)20)8-14-15(21)19(17(24)25-14)11-4-2-10(3-5-11)16(22)23/h1-8,20H,(H,22,23)/b14-8+
InChIKeyVUHCRRBLOGHKEP-RIYZIHGNSA-N
MW436.31 g/mol
LogP4.26
Rot. Bonds3

About 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 19174052) has the molecular formula C17H10BrNO4S2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID19174052
Molecular FormulaC17H10BrNO4S2
Molecular Weight436.31 g/mol
Exact Mass434.92
IUPAC Name4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1
InChIInChI=1S/C17H10BrNO4S2/c18-12-7-9(1-6-13(12)20)8-14-15(21)19(17(24)25-14)11-4-2-10(3-5-11)16(22)23/h1-8,20H,(H,22,23)/b14-8+
InChIKeyVUHCRRBLOGHKEP-RIYZIHGNSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346377
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
3-[(E)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54725420
3-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54704932
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
4-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54725482
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586
3-(4-chlorophenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342796
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 19174052) is 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1.
What is the InChIKey of 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is VUHCRRBLOGHKEP-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10BrNO4S2/c18-12-7-9(1-6-13(12)20)8-14-15(21)19(17(24)25-14)11-4-2-10(3-5-11)16(22)23/h1-8,20H,(H,22,23)/b14-8+.
What are the key properties of 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 436.31 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 19174052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).