(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C12H10BrFN2O2S — CID 43328126

IUPAC(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C\c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C12H10BrFN2O2S/c13-8-1-2-9(14)7(5-8)6-10-11(17)16(4-3-15)12(18)19-10/h1-2,5-6H,3-4,15H2/b10-6-
InChIKeyQDIHDKXXHCTXOB-POHAHGRESA-N
MW345.19 g/mol
LogP2.58
Rot. Bonds3

About (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 43328126) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID43328126
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C\c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C12H10BrFN2O2S/c13-8-1-2-9(14)7(5-8)6-10-11(17)16(4-3-15)12(18)19-10/h1-2,5-6H,3-4,15H2/b10-6-
InChIKeyQDIHDKXXHCTXOB-POHAHGRESA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(2-aminoethyl)-5-[(2,5-difluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43312714
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873161
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5Z)-3-(2-aminoethyl)-5-[(2,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 109375747
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 113298169
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7321007
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1327014
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 43328126) is (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is NCCN1C(=O)S/C(=C\c2cc(Br)ccc2F)C1=O.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QDIHDKXXHCTXOB-POHAHGRESA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c13-8-1-2-9(14)7(5-8)6-10-11(17)16(4-3-15)12(18)19-10/h1-2,5-6H,3-4,15H2/b10-6-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 345.19 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 43328126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).