5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C17H16BrNO4S — CID 1312573

IUPAC5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2cc(Br)c(OCC)cc2OCC)C1=O
InChIInChI=1S/C17H16BrNO4S/c1-4-7-19-16(20)15(24-17(19)21)9-11-8-12(18)14(23-6-3)10-13(11)22-5-2/h1,8-10H,5-7H2,2-3H3
InChIKeyKBXGGTXXYYZBSE-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.92
Rot. Bonds6

About 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1312573) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1312573
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)SC(=Cc2cc(Br)c(OCC)cc2OCC)C1=O
InChIInChI=1S/C17H16BrNO4S/c1-4-7-19-16(20)15(24-17(19)21)9-11-8-12(18)14(23-6-3)10-13(11)22-5-2/h1,8-10H,5-7H2,2-3H3
InChIKeyKBXGGTXXYYZBSE-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1312575
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126245166
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 4545708
2-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126174706
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287085
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051271
2-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126106244
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1333807

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1312573) is 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)SC(=Cc2cc(Br)c(OCC)cc2OCC)C1=O.
What is the InChIKey of 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is KBXGGTXXYYZBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-4-7-19-16(20)15(24-17(19)21)9-11-8-12(18)14(23-6-3)10-13(11)22-5-2/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 410.29 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1312573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).