(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H17Br2NO3S — CID 126023183

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Br
InChIInChI=1S/C16H17Br2NO3S/c1-4-9(3)19-15(20)13(23-16(19)21)8-10-6-11(17)14(22-5-2)12(18)7-10/h6-9H,4-5H2,1-3H3/b13-8+/t9-/m0/s1
InChIKeyDVICLFYCKQPRAC-ITTMYVLYSA-N
MW463.19 g/mol
LogP5.45
Rot. Bonds5

About (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126023183) has the molecular formula C16H17Br2NO3S and a molecular weight of 463.19 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126023183
Molecular FormulaC16H17Br2NO3S
Molecular Weight463.19 g/mol
Exact Mass460.93
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Br
InChIInChI=1S/C16H17Br2NO3S/c1-4-9(3)19-15(20)13(23-16(19)21)8-10-6-11(17)14(22-5-2)12(18)7-10/h6-9H,4-5H2,1-3H3/b13-8+/t9-/m0/s1
InChIKeyDVICLFYCKQPRAC-ITTMYVLYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.19
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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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
(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
(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
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126019146
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
methyl (2R)-2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210458
2-[[2-bromo-4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126022689
methyl (2S)-2-[(5E)-5-[[3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075331
(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029864
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126020763
methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate
CID 6374437
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126023183) is (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1Br.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DVICLFYCKQPRAC-ITTMYVLYSA-N. The full InChI is InChI=1S/C16H17Br2NO3S/c1-4-9(3)19-15(20)13(23-16(19)21)8-10-6-11(17)14(22-5-2)12(18)7-10/h6-9H,4-5H2,1-3H3/b13-8+/t9-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.19 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126023183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).