(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C17H10BrNO4S — CID 2251816

IUPAC(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccccc1
InChIInChI=1S/C17H10BrNO4S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(20)19(17(21)24-15)11-4-2-1-3-5-11/h1-8H,9H2/b15-7-
InChIKeyOOKFVBIQPXMMCO-CHHVJCJISA-N
MW404.24 g/mol
LogP4.42
Rot. Bonds2

About (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 2251816) has the molecular formula C17H10BrNO4S and a molecular weight of 404.24 g/mol. Its IUPAC name is (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID2251816
Molecular FormulaC17H10BrNO4S
Molecular Weight404.24 g/mol
Exact Mass402.95
IUPAC Name(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccccc1
InChIInChI=1S/C17H10BrNO4S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(20)19(17(21)24-15)11-4-2-1-3-5-11/h1-8H,9H2/b15-7-
InChIKeyOOKFVBIQPXMMCO-CHHVJCJISA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 2251816) is (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is OOKFVBIQPXMMCO-CHHVJCJISA-N. The full InChI is InChI=1S/C17H10BrNO4S/c18-12-8-14-13(22-9-23-14)6-10(12)7-15-16(20)19(17(21)24-15)11-4-2-1-3-5-11/h1-8H,9H2/b15-7-.
What are the key properties of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 404.24 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2251816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).