5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23N3O5S2 — CID 171146001

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171146001) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 171146001
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C25H23N3O5S2/c29-22(26-11-16-8-17(13-26)18-2-1-3-23(30)28(18)12-16)6-7-27-24(31)21(35-25(27)34)10-15-4-5-19-20(9-15)33-14-32-19/h1-5,9-10,16-17H,6-8,11-14H2/t16-,17+/m1/s1
• InChIKey: WCAAKXYKKCDSNY-SJORKVTESA-N
• XLogP: 2.81
• TPSA: 81.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171146001) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WCAAKXYKKCDSNY-SJORKVTESA-N. The full InChI is InChI=1S/C25H23N3O5S2/c29-22(26-11-16-8-17(13-26)18-2-1-3-23(30)28(18)12-16)6-7-27-24(31)21(35-25(27)34)10-15-4-5-19-20(9-15)33-14-32-19/h1-5,9-10,16-17H,6-8,11-14H2/t16-,17+/m1/s1.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.61 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171146001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).