N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C26H20N4O8S4 — CID 4756047

About N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4756047) has the molecular formula C26H20N4O8S4 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4756047
• Molecular Formula: C26H20N4O8S4
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.02
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)SC1=S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20N4O8S4/c31-19(27-13-1-3-15-17(9-13)37-11-35-15)5-7-29-23(33)21(41-25(29)39)22-24(34)30(26(40)42-22)8-6-20(32)28-14-2-4-16-18(10-14)38-12-36-16/h1-4,9-10H,5-8,11-12H2,(H,27,31)(H,28,32)
• InChIKey: JBAFWUMINRBNPL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4756047) is N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)SC1=S)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is JBAFWUMINRBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O8S4/c31-19(27-13-1-3-15-17(9-13)37-11-35-15)5-7-29-23(33)21(41-25(29)39)22-24(34)30(26(40)42-22)8-6-20(32)28-14-2-4-16-18(10-14)38-12-36-16/h1-4,9-10H,5-8,11-12H2,(H,27,31)(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 644.73 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4756047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).