(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H14BrNO6S2 — CID 87380939

IUPAC(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C18H14BrNO6S2/c1-25-15-7-10(8-16-17(21)20-18(22)27-16)3-5-14(15)26-13-6-4-11(9-12(13)19)28(2,23)24/h3-9H,1-2H3,(H,20,21,22)/b16-8+
InChIKeyVCAMXWZDDPBUKM-LZYBPNLTSA-N
MW484.35 g/mol
LogP3.98
Rot. Bonds5

About (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87380939) has the molecular formula C18H14BrNO6S2 and a molecular weight of 484.35 g/mol. Its IUPAC name is (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87380939
Molecular FormulaC18H14BrNO6S2
Molecular Weight484.35 g/mol
Exact Mass482.94
IUPAC Name(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C18H14BrNO6S2/c1-25-15-7-10(8-16-17(21)20-18(22)27-16)3-5-14(15)26-13-6-4-11(9-12(13)19)28(2,23)24/h3-9H,1-2H3,(H,20,21,22)/b16-8+
InChIKeyVCAMXWZDDPBUKM-LZYBPNLTSA-N
XLogP3.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
CID 87380843
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
CID 11582785
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
CID 135771463
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87380939) is (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br.
What is the InChIKey of (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VCAMXWZDDPBUKM-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H14BrNO6S2/c1-25-15-7-10(8-16-17(21)20-18(22)27-16)3-5-14(15)26-13-6-4-11(9-12(13)19)28(2,23)24/h3-9H,1-2H3,(H,20,21,22)/b16-8+.
What are the key properties of (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 484.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87380939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).