(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

C17H11Br2NO4S — CID 126065747

IUPAC(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1N1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O
InChIInChI=1S/C17H11Br2NO4S/c1-24-13-5-3-2-4-12(13)20-16(22)14(25-17(20)23)8-9-6-10(18)15(21)11(19)7-9/h2-8,21H,1H3/b14-8-
InChIKeyMPMFWDMBZTUHPK-ZSOIEALJSA-N
MW485.15 g/mol
LogP5.17
Rot. Bonds3

About (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126065747) has the molecular formula C17H11Br2NO4S and a molecular weight of 485.15 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126065747
Molecular FormulaC17H11Br2NO4S
Molecular Weight485.15 g/mol
Exact Mass482.88
IUPAC Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1N1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O
InChIInChI=1S/C17H11Br2NO4S/c1-24-13-5-3-2-4-12(13)20-16(22)14(25-17(20)23)8-9-6-10(18)15(21)11(19)7-9/h2-8,21H,1H3/b14-8-
InChIKeyMPMFWDMBZTUHPK-ZSOIEALJSA-N
XLogP5.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.15
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126063407
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837183
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6205029
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2176408
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837520
3-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1318682
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837226
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126062209
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 2913213
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126066848
(5Z)-3-(2,3-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18839803
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126064690

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 126065747) is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is MPMFWDMBZTUHPK-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11Br2NO4S/c1-24-13-5-3-2-4-12(13)20-16(22)14(25-17(20)23)8-9-6-10(18)15(21)11(19)7-9/h2-8,21H,1H3/b14-8-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 485.15 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126065747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).