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

C14H18N2O6S4 — CID 58650766

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58650766) has the molecular formula C14H18N2O6S4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 58650766
• Molecular Formula: C14H18N2O6S4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.00
• IUPAC Name: 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/C=C2\SCCN2CCCCSOOO)SC1=S
• InChI: InChI=1S/C14H18N2O6S4/c17-12(18)9-16-13(19)10(26-14(16)23)3-4-11-15(6-8-24-11)5-1-2-7-25-22-21-20/h3-4,20H,1-2,5-9H2,(H,17,18)/b10-3-,11-4-
• InChIKey: NSGMHACWBDRRGQ-NPHMRBADSA-N
• XLogP: 2.56
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 58650766) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/C=C2\SCCN2CCCCSOOO)SC1=S.

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

The InChIKey is NSGMHACWBDRRGQ-NPHMRBADSA-N. The full InChI is InChI=1S/C14H18N2O6S4/c17-12(18)9-16-13(19)10(26-14(16)23)3-4-11-15(6-8-24-11)5-1-2-7-25-22-21-20/h3-4,20H,1-2,5-9H2,(H,17,18)/b10-3-,11-4-.

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 438.57 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2Z)-2-[3-[4-(trioxidanylsulfanyl)butyl]-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58650766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).