(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H19Cl2NO4S — CID 50872875

IUPAC(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H19Cl2NO4S/c1-34-25-13-17(9-12-24(25)35-16-19-7-4-6-18-5-2-3-8-21(18)19)14-26-27(32)31(28(33)36-26)20-10-11-22(29)23(30)15-20/h2-15H,16H2,1H3/b26-14+
InChIKeyXVBXRLJAFHEKIC-VULFUBBASA-N
MW536.44 g/mol
LogP7.98
Rot. Bonds6

About (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50872875) has the molecular formula C28H19Cl2NO4S and a molecular weight of 536.44 g/mol. Its IUPAC name is (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50872875
Molecular FormulaC28H19Cl2NO4S
Molecular Weight536.44 g/mol
Exact Mass535.04
IUPAC Name(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H19Cl2NO4S/c1-34-25-13-17(9-12-24(25)35-16-19-7-4-6-18-5-2-3-8-21(18)19)14-26-27(32)31(28(33)36-26)20-10-11-22(29)23(30)15-20/h2-15H,16H2,1H3/b26-14+
InChIKeyXVBXRLJAFHEKIC-VULFUBBASA-N
XLogP7.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 57.98
H-Bond Donors ≤ 50
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

(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50870642
(5E)-3-(3-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50870996
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840692
(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126206069
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50873172
2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126357167
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837290
(5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126208193
(5E)-3-(4-chlorophenyl)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126198028
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376471
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126229820
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 50872875) is (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XVBXRLJAFHEKIC-VULFUBBASA-N. The full InChI is InChI=1S/C28H19Cl2NO4S/c1-34-25-13-17(9-12-24(25)35-16-19-7-4-6-18-5-2-3-8-21(18)19)14-26-27(32)31(28(33)36-26)20-10-11-22(29)23(30)15-20/h2-15H,16H2,1H3/b26-14+.
What are the key properties of (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.44 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dichlorophenyl)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).