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

C15H14N2O5S2 — CID 16629896

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

2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (PubChem CID 16629896) has the molecular formula C15H14N2O5S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• PubChem CID: 16629896
• Molecular Formula: C15H14N2O5S2
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.03
• IUPAC Name: 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)CCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S
• InChI: InChI=1S/C15H14N2O5S2/c18-10-3-1-2-9(6-10)7-11-14(22)17(15(23)24-11)5-4-12(19)16-8-13(20)21/h1-3,6-7,18H,4-5,8H2,(H,16,19)(H,20,21)/b11-7-
• InChIKey: KORCQVPDOAITHP-XFFZJAGNSA-N
• XLogP: 1.18
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (CID 16629896) is 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

What is the SMILES notation for 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

The canonical SMILES for 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is O=C(O)CNC(=O)CCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S.

What is the InChIKey of 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

The InChIKey is KORCQVPDOAITHP-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H14N2O5S2/c18-10-3-1-2-9(6-10)7-11-14(22)17(15(23)24-11)5-4-12(19)16-8-13(20)21/h1-3,6-7,18H,4-5,8H2,(H,16,19)(H,20,21)/b11-7-.

What are the key properties of 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is sourced from PubChem (CID 16629896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).