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

C24H17ClFNO3S — CID 124667741

IUPAC(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFNO3S/c25-20-13-19(26)11-10-18(20)14-27-23(28)22(31-24(27)29)12-17-8-4-5-9-21(17)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2/b22-12+
InChIKeyXZDNOIZUQKJJJD-WSDLNYQXSA-N
MW453.92 g/mol
LogP6.29
Rot. Bonds6

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667741) has the molecular formula C24H17ClFNO3S and a molecular weight of 453.92 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124667741
Molecular FormulaC24H17ClFNO3S
Molecular Weight453.92 g/mol
Exact Mass453.06
IUPAC Name(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFNO3S/c25-20-13-19(26)11-10-18(20)14-27-23(28)22(31-24(27)29)12-17-8-4-5-9-21(17)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2/b22-12+
InChIKeyXZDNOIZUQKJJJD-WSDLNYQXSA-N
XLogP6.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.29
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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667783
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667567
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667659
2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124667608
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667558
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667595
3-[(2,4-dichlorophenyl)methyl]-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3636598
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640680
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665294
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668446
(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667517
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667741) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XZDNOIZUQKJJJD-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17ClFNO3S/c25-20-13-19(26)11-10-18(20)14-27-23(28)22(31-24(27)29)12-17-8-4-5-9-21(17)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2/b22-12+.
What are the key properties of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.92 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).