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

C18H13ClFNO3S — CID 1231275

IUPAC(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H13ClFNO3S/c1-24-15-7-4-12(8-14(15)19)9-16-17(22)21(18(23)25-16)10-11-2-5-13(20)6-3-11/h2-9H,10H2,1H3/b16-9+
InChIKeyZPFQLXBPMQZWRJ-CXUHLZMHSA-N
MW377.82 g/mol
LogP4.72
Rot. Bonds4

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

(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1231275) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1231275
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H13ClFNO3S/c1-24-15-7-4-12(8-14(15)19)9-16-17(22)21(18(23)25-16)10-11-2-5-13(20)6-3-11/h2-9H,10H2,1H3/b16-9+
InChIKeyZPFQLXBPMQZWRJ-CXUHLZMHSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.72
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

(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126015299
5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3595300
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3986527
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663978
(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
CID 171350868
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663933
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1231275) is (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl.
What is the InChIKey of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZPFQLXBPMQZWRJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c1-24-15-7-4-12(8-14(15)19)9-16-17(22)21(18(23)25-16)10-11-2-5-13(20)6-3-11/h2-9H,10H2,1H3/b16-9+.
What are the key properties of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.82 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).