(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C14H10BrNO4S — CID 140896910

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C14H10BrNO4S/c1-3-4-20-11-5-8(9(15)7-10(11)17)6-12-13(18)16(2)14(19)21-12/h1,5-7,17H,4H2,2H3/b12-6-
InChIKeyAJGZONJONHVMBC-SDQBBNPISA-N
MW368.21 g/mol
LogP2.83
Rot. Bonds3

About (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140896910) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140896910
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C14H10BrNO4S/c1-3-4-20-11-5-8(9(15)7-10(11)17)6-12-13(18)16(2)14(19)21-12/h1,5-7,17H,4H2,2H3/b12-6-
InChIKeyAJGZONJONHVMBC-SDQBBNPISA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140896910) is (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is C#CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is AJGZONJONHVMBC-SDQBBNPISA-N. The full InChI is InChI=1S/C14H10BrNO4S/c1-3-4-20-11-5-8(9(15)7-10(11)17)6-12-13(18)16(2)14(19)21-12/h1,5-7,17H,4H2,2H3/b12-6-.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 368.21 g/mol, XLogP of 2.83, 3 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-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140896910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).