(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12BrClFNO4S — CID 6017837

IUPAC(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1O
InChIInChI=1S/C18H12BrClFNO4S/c1-26-14-5-9(4-12(19)16(14)23)6-15-17(24)22(18(25)27-15)8-10-2-3-11(21)7-13(10)20/h2-7,23H,8H2,1H3/b15-6-
InChIKeyFULHUBMTNAKSJJ-UUASQNMZSA-N
MW472.72 g/mol
LogP5.19
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6017837) has the molecular formula C18H12BrClFNO4S and a molecular weight of 472.72 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID6017837
Molecular FormulaC18H12BrClFNO4S
Molecular Weight472.72 g/mol
Exact Mass470.93
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1O
InChIInChI=1S/C18H12BrClFNO4S/c1-26-14-5-9(4-12(19)16(14)23)6-15-17(24)22(18(25)27-15)8-10-2-3-11(21)7-13(10)20/h2-7,23H,8H2,1H3/b15-6-
InChIKeyFULHUBMTNAKSJJ-UUASQNMZSA-N
XLogP5.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.19
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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773242
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3579953
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664239
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640819
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667721
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2186525
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182277
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667568
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667539
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664601
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667570

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6017837) is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1O.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FULHUBMTNAKSJJ-UUASQNMZSA-N. The full InChI is InChI=1S/C18H12BrClFNO4S/c1-26-14-5-9(4-12(19)16(14)23)6-15-17(24)22(18(25)27-15)8-10-2-3-11(21)7-13(10)20/h2-7,23H,8H2,1H3/b15-6-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.72 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6017837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).