(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H19Br2NO2S — CID 87274849

IUPAC(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C1CCCCC1)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2)C1=O
InChIInChI=1S/C18H19Br2NO2S/c1-11(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)9-12-7-14(19)10-15(20)8-12/h7-11,13H,2-6H2,1H3/b16-9-
InChIKeyZMYNJRXWZOCQCB-SXGWCWSVSA-N
MW473.23 g/mol
LogP6.22
Rot. Bonds3

About (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87274849) has the molecular formula C18H19Br2NO2S and a molecular weight of 473.23 g/mol. Its IUPAC name is (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87274849
Molecular FormulaC18H19Br2NO2S
Molecular Weight473.23 g/mol
Exact Mass470.95
IUPAC Name(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C1CCCCC1)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2)C1=O
InChIInChI=1S/C18H19Br2NO2S/c1-11(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)9-12-7-14(19)10-15(20)8-12/h7-11,13H,2-6H2,1H3/b16-9-
InChIKeyZMYNJRXWZOCQCB-SXGWCWSVSA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.23
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87348790
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 173061880
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154797
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 56687544
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126142161
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023183
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126132171
(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351655
methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1301521

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 87274849) is (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C1CCCCC1)N1C(=O)S/C(=C\c2cc(Br)cc(Br)c2)C1=O.
What is the InChIKey of (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZMYNJRXWZOCQCB-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H19Br2NO2S/c1-11(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)9-12-7-14(19)10-15(20)8-12/h7-11,13H,2-6H2,1H3/b16-9-.
What are the key properties of (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.23 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1-cyclohexylethyl)-5-[(3,5-dibromophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87274849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).