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

C14H10BrNO4S — CID 126076368

IUPAC(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H10BrNO4S/c1-2-3-16-13(17)12(21-14(16)18)5-8-4-10-11(6-9(8)15)20-7-19-10/h2,4-6H,1,3,7H2/b12-5-
InChIKeyMNHJRDRBZDFEPI-XGICHPGQSA-N
MW368.21 g/mol
LogP3.40
Rot. Bonds3

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

(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126076368) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126076368
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H10BrNO4S/c1-2-3-16-13(17)12(21-14(16)18)5-8-4-10-11(6-9(8)15)20-7-19-10/h2,4-6H,1,3,7H2/b12-5-
InChIKeyMNHJRDRBZDFEPI-XGICHPGQSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248075
tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4283693
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110152
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126095404
(5Z)-3-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162537150
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1315177
(5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126107447

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126076368) is (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O.
What is the InChIKey of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MNHJRDRBZDFEPI-XGICHPGQSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c1-2-3-16-13(17)12(21-14(16)18)5-8-4-10-11(6-9(8)15)20-7-19-10/h2,4-6H,1,3,7H2/b12-5-.
What are the key properties of (5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 368.21 g/mol, XLogP of 3.40, 3 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-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126076368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).