(5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C31H53NOS2 — CID 89493159

About (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89493159) has the molecular formula C31H53NOS2 and a molecular weight of 519.91 g/mol. Its IUPAC name is (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89493159
• Molecular Formula: C31H53NOS2
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.36
• IUPAC Name: (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/C2CCCCCCCCCCCCCC2)SC(=S)N1C1CCCCCCCCCCC1
• InChI: InChI=1S/C31H53NOS2/c33-30-29(26-27-22-18-14-10-6-3-1-2-4-7-11-15-19-23-27)35-31(34)32(30)28-24-20-16-12-8-5-9-13-17-21-25-28/h26-28H,1-25H2/b29-26-
• InChIKey: CWWHJIOJMNQOMB-WCTVFOPTSA-N
• XLogP: 10.50
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89493159) is (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/C2CCCCCCCCCCCCCC2)SC(=S)N1C1CCCCCCCCCCC1.

What is the InChIKey of (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CWWHJIOJMNQOMB-WCTVFOPTSA-N. The full InChI is InChI=1S/C31H53NOS2/c33-30-29(26-27-22-18-14-10-6-3-1-2-4-7-11-15-19-23-27)35-31(34)32(30)28-24-20-16-12-8-5-9-13-17-21-25-28/h26-28H,1-25H2/b29-26-.

What are the key properties of (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.91 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclododecyl-5-(cyclopentadecylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89493159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).