(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C21H20BrNO4S — CID 126249063

IUPAC(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O
InChIInChI=1S/C21H20BrNO4S/c1-3-9-23-20(24)19(28-21(23)25)11-15-10-17(26-2)18(12-16(15)22)27-13-14-7-5-4-6-8-14/h4-8,10-12H,3,9,13H2,1-2H3/b19-11+
InChIKeyWLOKIJGSLYZPDS-YBFXNURJSA-N
MW462.37 g/mol
LogP5.48
Rot. Bonds7

About (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126249063) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126249063
Molecular FormulaC21H20BrNO4S
Molecular Weight462.37 g/mol
Exact Mass461.03
IUPAC Name(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O
InChIInChI=1S/C21H20BrNO4S/c1-3-9-23-20(24)19(28-21(23)25)11-15-10-17(26-2)18(12-16(15)22)27-13-14-7-5-4-6-8-14/h4-8,10-12H,3,9,13H2,1-2H3/b19-11+
InChIKeyWLOKIJGSLYZPDS-YBFXNURJSA-N
XLogP5.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.48
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-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126240830
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126103724
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247895
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044456
(5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126102653
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241380
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144300
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376890
4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126057477

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126249063) is (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O.
What is the InChIKey of (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is WLOKIJGSLYZPDS-YBFXNURJSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c1-3-9-23-20(24)19(28-21(23)25)11-15-10-17(26-2)18(12-16(15)22)27-13-14-7-5-4-6-8-14/h4-8,10-12H,3,9,13H2,1-2H3/b19-11+.
What are the key properties of (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 462.37 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126249063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).