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

C18H13BrFNO4S — CID 1231433

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H13BrFNO4S/c1-25-15-6-11(13(19)8-14(15)22)7-16-17(23)21(18(24)26-16)9-10-2-4-12(20)5-3-10/h2-8,22H,9H2,1H3/b16-7-
InChIKeyNTNDHJZKOZEVHH-APSNUPSMSA-N
MW438.27 g/mol
LogP4.54
Rot. Bonds4

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

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1231433) has the molecular formula C18H13BrFNO4S and a molecular weight of 438.27 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1231433
Molecular FormulaC18H13BrFNO4S
Molecular Weight438.27 g/mol
Exact Mass436.97
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C18H13BrFNO4S/c1-25-15-6-11(13(19)8-14(15)22)7-16-17(23)21(18(24)26-16)9-10-2-4-12(20)5-3-10/h2-8,22H,9H2,1H3/b16-7-
InChIKeyNTNDHJZKOZEVHH-APSNUPSMSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1231433) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NTNDHJZKOZEVHH-APSNUPSMSA-N. The full InChI is InChI=1S/C18H13BrFNO4S/c1-25-15-6-11(13(19)8-14(15)22)7-16-17(23)21(18(24)26-16)9-10-2-4-12(20)5-3-10/h2-8,22H,9H2,1H3/b16-7-.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.27 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).