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

C15H10N2O4S2 — CID 24796773

IUPAC2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cc(-c3ccccc3)on2)SC1=S
InChIInChI=1S/C15H10N2O4S2/c18-13(19)8-17-14(20)12(23-15(17)22)7-10-6-11(21-16-10)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)/b12-7-
InChIKeyVJTLPGXZPWOGFN-GHXNOFRVSA-N
MW346.39 g/mol
LogP2.63
Rot. Bonds4

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

2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 24796773) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID24796773
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cc(-c3ccccc3)on2)SC1=S
InChIInChI=1S/C15H10N2O4S2/c18-13(19)8-17-14(20)12(23-15(17)22)7-10-6-11(21-16-10)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)/b12-7-
InChIKeyVJTLPGXZPWOGFN-GHXNOFRVSA-N
XLogP2.63
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.63
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-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74317854
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17374996
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655309
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74544478
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 24796773) is 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cc(-c3ccccc3)on2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is VJTLPGXZPWOGFN-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c18-13(19)8-17-14(20)12(23-15(17)22)7-10-6-11(21-16-10)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)/b12-7-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 24796773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).