2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

C14H11BrN2O4S2 — CID 16629348

IUPAC2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C14H11BrN2O4S2/c15-9-3-1-8(2-4-9)5-10-13(21)17(14(22)23-10)7-11(18)16-6-12(19)20/h1-5H,6-7H2,(H,16,18)(H,19,20)/b10-5-
InChIKeyHOLNNMKFGGLHOC-YHYXMXQVSA-N
MW415.29 g/mol
LogP1.85
Rot. Bonds5

About 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (PubChem CID 16629348) has the molecular formula C14H11BrN2O4S2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
PubChem CID16629348
Molecular FormulaC14H11BrN2O4S2
Molecular Weight415.29 g/mol
Exact Mass413.93
IUPAC Name2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C14H11BrN2O4S2/c15-9-3-1-8(2-4-9)5-10-13(21)17(14(22)23-10)7-11(18)16-6-12(19)20/h1-5H,6-7H2,(H,16,18)(H,19,20)/b10-5-
InChIKeyHOLNNMKFGGLHOC-YHYXMXQVSA-N
XLogP1.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 15209900
2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629104
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630444
2-[(5E)-5-[[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907910
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629352
2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16629888
2-[[2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629344
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (CID 16629348) is 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S.
What is the InChIKey of 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The InChIKey is HOLNNMKFGGLHOC-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H11BrN2O4S2/c15-9-3-1-8(2-4-9)5-10-13(21)17(14(22)23-10)7-11(18)16-6-12(19)20/h1-5H,6-7H2,(H,16,18)(H,19,20)/b10-5-.
What are the key properties of 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid has a molecular weight of 415.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 16629348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).