(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C22H21BrClNO4S — CID 126024933

IUPAC(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H21BrClNO4S/c1-4-28-18-9-15(10-20-21(26)25(13(2)3)22(27)30-20)16(23)11-19(18)29-12-14-7-5-6-8-17(14)24/h5-11,13H,4,12H2,1-3H3/b20-10+
InChIKeyLHEHXDNXGFHMHE-KEBDBYFISA-N
MW510.84 g/mol
LogP6.52
Rot. Bonds7

About (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126024933) has the molecular formula C22H21BrClNO4S and a molecular weight of 510.84 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126024933
Molecular FormulaC22H21BrClNO4S
Molecular Weight510.84 g/mol
Exact Mass509.01
IUPAC Name(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H21BrClNO4S/c1-4-28-18-9-15(10-20-21(26)25(13(2)3)22(27)30-20)16(23)11-19(18)29-12-14-7-5-6-8-17(14)24/h5-11,13H,4,12H2,1-3H3/b20-10+
InChIKeyLHEHXDNXGFHMHE-KEBDBYFISA-N
XLogP6.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196738
ethyl 2-[(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126045255
methyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126029167
(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126380146
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197258
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126080300
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126068485
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252249
5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
CID 5236452
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126222243
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
(5E)-3-benzyl-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126256401

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126024933) is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is LHEHXDNXGFHMHE-KEBDBYFISA-N. The full InChI is InChI=1S/C22H21BrClNO4S/c1-4-28-18-9-15(10-20-21(26)25(13(2)3)22(27)30-20)16(23)11-19(18)29-12-14-7-5-6-8-17(14)24/h5-11,13H,4,12H2,1-3H3/b20-10+.
What are the key properties of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 510.84 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126024933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).