3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C20H22N2O5S2 — CID 27418188

About 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27418188) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27418188
• Molecular Formula: C20H22N2O5S2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.10
• IUPAC Name: 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: O=C(O)CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)C2CCCCC2)C1=O
• InChI: InChI=1S/C20H22N2O5S2/c23-17(24)10-11-27-15-9-5-4-8-14(15)12-16-19(26)22(20(28)29-16)21-18(25)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,25)(H,23,24)/b16-12+
• InChIKey: KPZPBYCSRZNMBH-FOWTUZBSSA-N
• XLogP: 3.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27418188) is 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)C2CCCCC2)C1=O.

What is the InChIKey of 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is KPZPBYCSRZNMBH-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c23-17(24)10-11-27-15-9-5-4-8-14(15)12-16-19(26)22(20(28)29-16)21-18(25)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,25)(H,23,24)/b16-12+.

What are the key properties of 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 434.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27418188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).