(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

C21H22BrNO4S — CID 126166148

IUPAC(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H22BrNO4S/c1-3-23-20(24)18(28-21(23)25)12-15-10-16(22)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,18H,3-4,12-13H2,1-2H3/t18-/m1/s1
InChIKeyATSINTNATNXRCI-GOSISDBHSA-N
MW464.38 g/mol
LogP5.05
Rot. Bonds8

About (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126166148) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126166148
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Name(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C21H22BrNO4S/c1-3-23-20(24)18(28-21(23)25)12-15-10-16(22)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,18H,3-4,12-13H2,1-2H3/t18-/m1/s1
InChIKeyATSINTNATNXRCI-GOSISDBHSA-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'}

Analyze (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126149088
(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146865
(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146821
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153714
(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153429
(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
(5S)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150028
(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155945
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376544
(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168433

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126166148) is (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ATSINTNATNXRCI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-3-23-20(24)18(28-21(23)25)12-15-10-16(22)19(17(11-15)26-4-2)27-13-14-8-6-5-7-9-14/h5-11,18H,3-4,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-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 (5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126166148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).