(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H20BrNO5S — CID 126224878

IUPAC(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C22H20BrNO5S/c1-3-10-29-18-9-4-14(11-19(18)28-2)12-20-21(26)24(22(27)30-20)13-17(25)15-5-7-16(23)8-6-15/h4-9,11-12H,3,10,13H2,1-2H3/b20-12-
InChIKeyJRTHDZHJOLSYNP-NDENLUEZSA-N
MW490.38 g/mol
LogP5.17
Rot. Bonds8

About (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126224878) has the molecular formula C22H20BrNO5S and a molecular weight of 490.38 g/mol. Its IUPAC name is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126224878
Molecular FormulaC22H20BrNO5S
Molecular Weight490.38 g/mol
Exact Mass489.02
IUPAC Name(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C22H20BrNO5S/c1-3-10-29-18-9-4-14(11-19(18)28-2)12-20-21(26)24(22(27)30-20)13-17(25)15-5-7-16(23)8-6-15/h4-9,11-12H,3,10,13H2,1-2H3/b20-12-
InChIKeyJRTHDZHJOLSYNP-NDENLUEZSA-N
XLogP5.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.38
LogP ≤ 55.17
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

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224268
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126228722
3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4644045
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126224888
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126349725
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 17186103
N-(4-ethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182836
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126370460
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126230897
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223980
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230945
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126224878) is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JRTHDZHJOLSYNP-NDENLUEZSA-N. The full InChI is InChI=1S/C22H20BrNO5S/c1-3-10-29-18-9-4-14(11-19(18)28-2)12-20-21(26)24(22(27)30-20)13-17(25)15-5-7-16(23)8-6-15/h4-9,11-12H,3,10,13H2,1-2H3/b20-12-.
What are the key properties of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.38 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126224878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).