(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione

C13H13BrNO4S+ — CID 166023511

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)[N+](C)(C)C2=O)c(Br)cc1O
InChIInChI=1S/C13H12BrNO4S/c1-15(2)12(17)11(20-13(15)18)5-7-4-10(19-3)9(16)6-8(7)14/h4-6H,1-3H3/p+1
InChIKeyILGPABGMIMSUDQ-UHFFFAOYSA-O
MW359.22 g/mol
LogP2.97
Rot. Bonds2

About (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione (PubChem CID 166023511) has the molecular formula C13H13BrNO4S+ and a molecular weight of 359.22 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione
PubChem CID166023511
Molecular FormulaC13H13BrNO4S+
Molecular Weight359.22 g/mol
Exact Mass357.97
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)[N+](C)(C)C2=O)c(Br)cc1O
InChIInChI=1S/C13H12BrNO4S/c1-15(2)12(17)11(20-13(15)18)5-7-4-10(19-3)9(16)6-8(7)14/h4-6H,1-3H3/p+1
InChIKeyILGPABGMIMSUDQ-UHFFFAOYSA-O
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 78648250
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2176408
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-ethylimino-3-methyl-1,3-thiazolidin-4-one
CID 140897054
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 798139
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126059386
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719498
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232264
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2904531

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione (CID 166023511) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione is COc1cc(/C=C2\SC(=O)[N+](C)(C)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione?
The InChIKey is ILGPABGMIMSUDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12BrNO4S/c1-15(2)12(17)11(20-13(15)18)5-7-4-10(19-3)9(16)6-8(7)14/h4-6H,1-3H3/p+1.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione has a molecular weight of 359.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione is sourced from PubChem (CID 166023511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).