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

C15H9BrN2O4S2 — CID 74317854

IUPAC2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2cc(-c3ccc(Br)cc3)on2)SC1=S
InChIInChI=1S/C15H9BrN2O4S2/c16-9-3-1-8(2-4-9)11-5-10(17-22-11)6-12-14(21)18(7-13(19)20)15(23)24-12/h1-6H,7H2,(H,19,20)
InChIKeyCJXNHOVRLMZWDR-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.39
Rot. Bonds4

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

2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 74317854) has the molecular formula C15H9BrN2O4S2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID74317854
Molecular FormulaC15H9BrN2O4S2
Molecular Weight425.29 g/mol
Exact Mass423.92
IUPAC Name2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2cc(-c3ccc(Br)cc3)on2)SC1=S
InChIInChI=1S/C15H9BrN2O4S2/c16-9-3-1-8(2-4-9)11-5-10(17-22-11)6-12-14(21)18(7-13(19)20)15(23)24-12/h1-6H,7H2,(H,19,20)
InChIKeyCJXNHOVRLMZWDR-UHFFFAOYSA-N
XLogP3.39
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24796773
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17374996
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-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629348
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140605217
3-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7045598
4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
CID 72654961
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 74317854) is 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2cc(-c3ccc(Br)cc3)on2)SC1=S.
What is the InChIKey of 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CJXNHOVRLMZWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O4S2/c16-9-3-1-8(2-4-9)11-5-10(17-22-11)6-12-14(21)18(7-13(19)20)15(23)24-12/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 425.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 74317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).