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

C18H13ClFNO4S — CID 1498727

IUPAC(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O
InChIInChI=1S/C18H13ClFNO4S/c1-25-15-7-10(5-6-14(15)22)8-16-17(23)21(18(24)26-16)9-11-12(19)3-2-4-13(11)20/h2-8,22H,9H2,1H3/b16-8-
InChIKeyXDJJOJGYNSPPKX-PXNMLYILSA-N
MW393.82 g/mol
LogP4.43
Rot. Bonds4

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

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498727) has the molecular formula C18H13ClFNO4S and a molecular weight of 393.82 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1498727
Molecular FormulaC18H13ClFNO4S
Molecular Weight393.82 g/mol
Exact Mass393.02
IUPAC Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O
InChIInChI=1S/C18H13ClFNO4S/c1-25-15-7-10(5-6-14(15)22)8-16-17(23)21(18(24)26-16)9-11-12(19)3-2-4-13(11)20/h2-8,22H,9H2,1H3/b16-8-
InChIKeyXDJJOJGYNSPPKX-PXNMLYILSA-N
XLogP4.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.43
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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4092001
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4051444
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3579953
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773242
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640604
2-[4-[[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4999986
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498941
(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
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126350587
2-[4-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6283319
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667872
5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498727) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1O.
What is the InChIKey of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XDJJOJGYNSPPKX-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13ClFNO4S/c1-25-15-7-10(5-6-14(15)22)8-16-17(23)21(18(24)26-16)9-11-12(19)3-2-4-13(11)20/h2-8,22H,9H2,1H3/b16-8-.
What are the key properties of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.82 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).