2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C16H20N2O4S3 — CID 130310531

About 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 130310531) has the molecular formula C16H20N2O4S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 130310531
• Molecular Formula: C16H20N2O4S3
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.06
• IUPAC Name: 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: C/C=c1\s/c(=C2\SC(=S)N(CCCCCC)C2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C16H20N2O4S3/c1-3-5-6-7-8-17-14(22)12(25-16(17)23)15-18(9-11(19)20)13(21)10(4-2)24-15/h4H,3,5-9H2,1-2H3,(H,19,20)/b10-4-,15-12-
• InChIKey: QQZFCMKYHIRJRC-QJPSDXRYSA-N
• XLogP: 1.34
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 130310531) is 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is C/C=c1\s/c(=C2\SC(=S)N(CCCCCC)C2=O)n(CC(=O)O)c1=O.

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

The InChIKey is QQZFCMKYHIRJRC-QJPSDXRYSA-N. The full InChI is InChI=1S/C16H20N2O4S3/c1-3-5-6-7-8-17-14(22)12(25-16(17)23)15-18(9-11(19)20)13(21)10(4-2)24-15/h4H,3,5-9H2,1-2H3,(H,19,20)/b10-4-,15-12-.

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

2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 400.55 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 130310531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).