5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18BrNO3S2 — CID 58642922

IUPAC5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1
InChIInChI=1S/C22H18BrNO3S2/c1-2-26-17-9-7-16(8-10-17)24-21(25)20(29-22(24)28)13-18-11-12-19(27-18)14-3-5-15(23)6-4-14/h3-12,20H,2,13H2,1H3
InChIKeyXLHGEECKMCJYJI-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.08
Rot. Bonds6

About 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58642922) has the molecular formula C22H18BrNO3S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58642922
Molecular FormulaC22H18BrNO3S2
Molecular Weight488.43 g/mol
Exact Mass486.99
IUPAC Name5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1
InChIInChI=1S/C22H18BrNO3S2/c1-2-26-17-9-7-16(8-10-17)24-21(25)20(29-22(24)28)13-18-11-12-19(27-18)14-3-5-15(23)6-4-14/h3-12,20H,2,13H2,1H3
InChIKeyXLHGEECKMCJYJI-UHFFFAOYSA-N
XLogP6.08
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
CID 142878493
3-(4-ethoxyphenyl)-5-[(2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23992546
5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11293056
(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40636953
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
CID 18875661
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 2179571
4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18807238
1-(4-ethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 134092663
5-(anilinomethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23733002
N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 98185213
(5R)-5-(4-ethoxyanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1380334

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58642922) is 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)C(Cc3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1.
What is the InChIKey of 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XLHGEECKMCJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3S2/c1-2-26-17-9-7-16(8-10-17)24-21(25)20(29-22(24)28)13-18-11-12-19(27-18)14-3-5-15(23)6-4-14/h3-12,20H,2,13H2,1H3.
What are the key properties of 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.43 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).