6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H31N3O5S2 — CID 58642656

About 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58642656) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58642656
• Molecular Formula: C27H31N3O5S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.17
• IUPAC Name: 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1-c1cccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)n1
• InChI: InChI=1S/C27H31N3O5S2/c1-27(2,3)35-25(34)28-17-18-10-6-7-12-20(18)21-13-9-11-19(29-21)16-22-24(33)30(26(36)37-22)15-8-4-5-14-23(31)32/h6-7,9-13,16H,4-5,8,14-15,17H2,1-3H3,(H,28,34)(H,31,32)/b22-16-
• InChIKey: QZLGBLBBBBVXAD-JWGURIENSA-N
• XLogP: 5.62
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58642656) is 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC(C)(C)OC(=O)NCc1ccccc1-c1cccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)n1.

What is the InChIKey of 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is QZLGBLBBBBVXAD-JWGURIENSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-27(2,3)35-25(34)28-17-18-10-6-7-12-20(18)21-13-9-11-19(29-21)16-22-24(33)30(26(36)37-22)15-8-4-5-14-23(31)32/h6-7,9-13,16H,4-5,8,14-15,17H2,1-3H3,(H,28,34)(H,31,32)/b22-16-.

What are the key properties of 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 541.70 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58642656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).