3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H18ClNO5S — CID 2899189

IUPAC3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3
InChIKeyCOMYUNFNBYEIHH-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.60
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2899189) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2899189
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3
InChIKeyCOMYUNFNBYEIHH-UHFFFAOYSA-N
XLogP4.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126228791
methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242314
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126249016
(5Z)-3-(hydroxymethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1240601
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664636
3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3290712
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2899189) is 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is COMYUNFNBYEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-25-15-8-13(9-16(26-2)18(15)27-3)10-17-19(23)22(20(24)28-17)11-12-4-6-14(21)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.89 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2899189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).