(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12BrClFNO3S — CID 124667872

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3/b16-8+
InChIKeyHYUQSFVAUMNXQP-LZYBPNLTSA-N
MW456.72 g/mol
LogP5.49
Rot. Bonds4

About (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667872) has the molecular formula C18H12BrClFNO3S and a molecular weight of 456.72 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124667872
Molecular FormulaC18H12BrClFNO3S
Molecular Weight456.72 g/mol
Exact Mass454.94
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3/b16-8+
InChIKeyHYUQSFVAUMNXQP-LZYBPNLTSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5101612
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6534071
5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5055668
5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219
methyl 2-[5-bromo-4-[(E)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 124640772
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498727
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667885
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668446
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124550463
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4092001
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498946

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667872) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HYUQSFVAUMNXQP-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H12BrClFNO3S/c1-25-15-6-5-11(19)7-10(15)8-16-17(23)22(18(24)26-16)9-12-13(20)3-2-4-14(12)21/h2-8H,9H2,1H3/b16-8+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.72 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).