(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C13H11Br2NO3S — CID 56687544

IUPAC(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2O)C1=O
InChIInChI=1S/C13H11Br2NO3S/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-
InChIKeyZPGOGEKHRNMOHY-WMZJFQQLSA-N
MW421.11 g/mol
LogP4.36
Rot. Bonds2

About (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 56687544) has the molecular formula C13H11Br2NO3S and a molecular weight of 421.11 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID56687544
Molecular FormulaC13H11Br2NO3S
Molecular Weight421.11 g/mol
Exact Mass418.88
IUPAC Name(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2O)C1=O
InChIInChI=1S/C13H11Br2NO3S/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-
InChIKeyZPGOGEKHRNMOHY-WMZJFQQLSA-N
XLogP4.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.11
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126078045
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029870
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5E)-5-[(5-ethoxy-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126025645
(5Z)-2-amino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6296555
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126068485
5-[(4-methoxy-2-methylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 4123144
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217895
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028694
(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione
CID 57412331
2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16631500

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 56687544) is (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2O)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZPGOGEKHRNMOHY-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H11Br2NO3S/c1-6(2)16-12(18)10(20-13(16)19)4-7-3-8(14)5-9(15)11(7)17/h3-6,17H,1-2H3/b10-4-.
What are the key properties of (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 421.11 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 56687544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).