(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

C19H24BrNO4S — CID 126016700

IUPAC(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC
InChIInChI=1S/C19H24BrNO4S/c1-6-11(3)21-18(22)16(26-19(21)23)10-13-8-14(20)17(15(9-13)24-5)25-12(4)7-2/h8-12H,6-7H2,1-5H3/b16-10+/t11-,12+/m0/s1
InChIKeyDJGJVWYWKOYTCY-AWOYWQDDSA-N
MW442.38 g/mol
LogP5.47
Rot. Bonds7

About (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126016700) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
PubChem CID126016700
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC
InChIInChI=1S/C19H24BrNO4S/c1-6-11(3)21-18(22)16(26-19(21)23)10-13-8-14(20)17(15(9-13)24-5)25-12(4)7-2/h8-12H,6-7H2,1-5H3/b16-10+/t11-,12+/m0/s1
InChIKeyDJGJVWYWKOYTCY-AWOYWQDDSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.47
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'}

Analyze (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126139272
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023183
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
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
methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104775
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124550005
2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178965
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126030015
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126026620

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126016700) is (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DJGJVWYWKOYTCY-AWOYWQDDSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-6-11(3)21-18(22)16(26-19(21)23)10-13-8-14(20)17(15(9-13)24-5)25-12(4)7-2/h8-12H,6-7H2,1-5H3/b16-10+/t11-,12+/m0/s1.
What are the key properties of (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.38 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126016700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).