2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

C19H22N2O5S2 — CID 16631060

About 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid

2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (PubChem CID 16631060) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• PubChem CID: 16631060
• Molecular Formula: C19H22N2O5S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.10
• IUPAC Name: 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
• SMILES: COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)NCC(=O)O)C1=O
• InChI: InChI=1S/C19H22N2O5S2/c1-26-14-8-5-4-7-13(14)11-15-18(25)21(19(27)28-15)10-6-2-3-9-16(22)20-12-17(23)24/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,20,22)(H,23,24)/b15-11-
• InChIKey: BJNKXRJKDUHNNO-PTNGSMBKSA-N
• XLogP: 2.66
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.66
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': 'Aliphatic_long_chain', '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-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The IUPAC name of 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid (CID 16631060) is 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid.

What is the SMILES notation for 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The canonical SMILES for 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)NCC(=O)O)C1=O.

What is the InChIKey of 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

The InChIKey is BJNKXRJKDUHNNO-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-26-14-8-5-4-7-13(14)11-15-18(25)21(19(27)28-15)10-6-2-3-9-16(22)20-12-17(23)24/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,20,22)(H,23,24)/b15-11-.

What are the key properties of 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid?

2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid is sourced from PubChem (CID 16631060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).