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

C20H18BrNO3S — CID 1345105

IUPAC5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O
InChIInChI=1S/C20H18BrNO3S/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/h3-10,12H,2,11,13H2,1H3
InChIKeyBAGSKNIBQRRKDX-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.47
Rot. Bonds6

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

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 1345105) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID1345105
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O
InChIInChI=1S/C20H18BrNO3S/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/h3-10,12H,2,11,13H2,1H3
InChIKeyBAGSKNIBQRRKDX-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.47
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'}

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Related Compounds

(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208927
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089315
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 4620986
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 1345105) is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BAGSKNIBQRRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/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/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 432.34 g/mol, XLogP of 5.47, 6 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-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1345105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).