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

C17H18N2O5S2 — CID 16630453

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

2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (PubChem CID 16630453) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
• PubChem CID: 16630453
• Molecular Formula: C17H18N2O5S2
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.07
• IUPAC Name: 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
• SMILES: COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)NCC(=O)O)C1=O
• InChI: InChI=1S/C17H18N2O5S2/c1-24-12-6-3-2-5-11(12)9-13-16(23)19(17(25)26-13)8-4-7-14(20)18-10-15(21)22/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,20)(H,21,22)/b13-9-
• InChIKey: BEMLHETUBSMVLH-LCYFTJDESA-N
• XLogP: 1.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
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-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?

The IUPAC name of 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (CID 16630453) is 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.

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

The canonical SMILES for 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)NCC(=O)O)C1=O.

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

The InChIKey is BEMLHETUBSMVLH-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-24-12-6-3-2-5-11(12)9-13-16(23)19(17(25)26-13)8-4-7-14(20)18-10-15(21)22/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,20)(H,21,22)/b13-9-.

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

2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid has a molecular weight of 394.47 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is sourced from PubChem (CID 16630453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).