(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H22BrNO4S — CID 126153714

IUPAC(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(OCC)c(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C21H22BrNO4S/c1-3-26-17-12-18(27-4-2)16(22)10-15(17)11-19-20(24)23(21(25)28-19)13-14-8-6-5-7-9-14/h5-10,12,19H,3-4,11,13H2,1-2H3/t19-/m0/s1
InChIKeyWOSROHHDEDWNFO-IBGZPJMESA-N
MW464.38 g/mol
LogP5.05
Rot. Bonds8

About (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126153714) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126153714
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Name(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(OCC)c(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C21H22BrNO4S/c1-3-26-17-12-18(27-4-2)16(22)10-15(17)11-19-20(24)23(21(25)28-19)13-14-8-6-5-7-9-14/h5-10,12,19H,3-4,11,13H2,1-2H3/t19-/m0/s1
InChIKeyWOSROHHDEDWNFO-IBGZPJMESA-N
XLogP5.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155945
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126166148
(5S)-3-benzyl-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126148882
(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150747
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
(5R)-5-benzyl-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150111
(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150745
(5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156151
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153943
(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153429
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155862

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126153714) is (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(OCC)c(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1Br.
What is the InChIKey of (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WOSROHHDEDWNFO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-3-26-17-12-18(27-4-2)16(22)10-15(17)11-19-20(24)23(21(25)28-19)13-14-8-6-5-7-9-14/h5-10,12,19H,3-4,11,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 464.38 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126153714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).