5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C20H14BrNO3S — CID 1208927

IUPAC5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O
InChIInChI=1S/C20H14BrNO3S/c1-2-11-22-19(23)18(26-20(22)24)12-14-5-9-17(10-6-14)25-13-15-3-7-16(21)8-4-15/h1,3-10,12H,11,13H2
InChIKeyUNUWDIQLHPIWEM-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.70
Rot. Bonds5

About 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1208927) has the molecular formula C20H14BrNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1208927
Molecular FormulaC20H14BrNO3S
Molecular Weight428.31 g/mol
Exact Mass426.99
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O
InChIInChI=1S/C20H14BrNO3S/c1-2-11-22-19(23)18(26-20(22)24)12-14-5-9-17(10-6-14)25-13-15-3-7-16(21)8-4-15/h1,3-10,12H,11,13H2
InChIKeyUNUWDIQLHPIWEM-UHFFFAOYSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 1345105
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051271
3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7872690
(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051428
(5Z)-5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208945
5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2915659
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 4620986
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326915
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2910834

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1208927) is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UNUWDIQLHPIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO3S/c1-2-11-22-19(23)18(26-20(22)24)12-14-5-9-17(10-6-14)25-13-15-3-7-16(21)8-4-15/h1,3-10,12H,11,13H2.
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 428.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1208927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).