5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C17H11BrClNO4S — CID 2913213

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrClNO4S/c1-24-13-6-9(5-12(18)15(13)21)7-14-16(22)20(17(23)25-14)11-4-2-3-10(19)8-11/h2-8,21H,1H3
InChIKeyCLTXGKLCVUCVAW-UHFFFAOYSA-N
MW440.70 g/mol
LogP5.06
Rot. Bonds3

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 2913213) has the molecular formula C17H11BrClNO4S and a molecular weight of 440.70 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID2913213
Molecular FormulaC17H11BrClNO4S
Molecular Weight440.70 g/mol
Exact Mass438.93
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrClNO4S/c1-24-13-6-9(5-12(18)15(13)21)7-14-16(22)20(17(23)25-14)11-4-2-3-10(19)8-11/h2-8,21H,1H3
InChIKeyCLTXGKLCVUCVAW-UHFFFAOYSA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6200726
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 4179896
(5Z)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1284073
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871980
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344731
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126065747
methyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126223057
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126222487
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126209566

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 2913213) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CLTXGKLCVUCVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO4S/c1-24-13-6-9(5-12(18)15(13)21)7-14-16(22)20(17(23)25-14)11-4-2-3-10(19)8-11/h2-8,21H,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 440.70 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2913213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).