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

C20H15Br2NO3S — CID 126106283

IUPAC(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O
InChIInChI=1S/C20H15Br2NO3S/c1-2-9-23-19(24)18(27-20(23)25)11-14-5-8-17(16(22)10-14)26-12-13-3-6-15(21)7-4-13/h2-8,10-11H,1,9,12H2/b18-11+
InChIKeyRYDSLTCNHLFGTB-WOJGMQOQSA-N
MW509.22 g/mol
LogP6.01
Rot. Bonds6

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

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126106283) has the molecular formula C20H15Br2NO3S and a molecular weight of 509.22 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126106283
Molecular FormulaC20H15Br2NO3S
Molecular Weight509.22 g/mol
Exact Mass506.91
IUPAC Name(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O
InChIInChI=1S/C20H15Br2NO3S/c1-2-9-23-19(24)18(27-20(23)25)11-14-5-8-17(16(22)10-14)26-12-13-3-6-15(21)7-4-13/h2-8,10-11H,1,9,12H2/b18-11+
InChIKeyRYDSLTCNHLFGTB-WOJGMQOQSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126226604
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126082051
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126078968
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 17186103
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126170999
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666212
(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126072533
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 2905374
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126079792
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073750

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126106283) is (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is RYDSLTCNHLFGTB-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H15Br2NO3S/c1-2-9-23-19(24)18(27-20(23)25)11-14-5-8-17(16(22)10-14)26-12-13-3-6-15(21)7-4-13/h2-8,10-11H,1,9,12H2/b18-11+.
What are the key properties of (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 509.22 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126106283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).