ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C19H22BrNO5S — CID 126017406

IUPACethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O
InChIInChI=1S/C19H22BrNO5S/c1-5-11(3)26-15-8-7-13(9-14(15)20)10-16-17(22)21(19(24)27-16)12(4)18(23)25-6-2/h7-12H,5-6H2,1-4H3/b16-10+/t11-,12-/m0/s1
InChIKeyLQIQCNXNRRXQHH-ATARQRRYSA-N
MW456.36 g/mol
LogP4.61
Rot. Bonds7

About ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126017406) has the molecular formula C19H22BrNO5S and a molecular weight of 456.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126017406
Molecular FormulaC19H22BrNO5S
Molecular Weight456.36 g/mol
Exact Mass455.04
IUPAC Nameethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O
InChIInChI=1S/C19H22BrNO5S/c1-5-11(3)26-15-8-7-13(9-14(15)20)10-16-17(22)21(19(24)27-16)12(4)18(23)25-6-2/h7-12H,5-6H2,1-4H3/b16-10+/t11-,12-/m0/s1
InChIKeyLQIQCNXNRRXQHH-ATARQRRYSA-N
XLogP4.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017407
methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2939899
ethyl 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6517648
ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126019381
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074130
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126020763
ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126017406) is ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is LQIQCNXNRRXQHH-ATARQRRYSA-N. The full InChI is InChI=1S/C19H22BrNO5S/c1-5-11(3)26-15-8-7-13(9-14(15)20)10-16-17(22)21(19(24)27-16)12(4)18(23)25-6-2/h7-12H,5-6H2,1-4H3/b16-10+/t11-,12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 456.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).