2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C23H22N2O7S3-2 — CID 59937728

About 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 59937728) has the molecular formula C23H22N2O7S3-2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 59937728
• Molecular Formula: C23H22N2O7S3-2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.06
• IUPAC Name: 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CC1(C)CC(C=C2Oc3ccccc3N2CCS(=O)(=O)[O-])=C/C(=C2/SC(=S)N(CC(=O)[O-])C2=O)C1
• InChI: InChI=1S/C23H24N2O7S3/c1-23(2)11-14(9-15(12-23)20-21(28)25(13-19(26)27)22(33)34-20)10-18-24(7-8-35(29,30)31)16-5-3-4-6-17(16)32-18/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,26,27)(H,29,30,31)/p-2/b18-10?,20-15-
• InChIKey: NNAQNDWUPODNHH-DIQOLWJISA-L
• XLogP: 1.88
• TPSA: 130.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 59937728) is 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CC1(C)CC(C=C2Oc3ccccc3N2CCS(=O)(=O)[O-])=C/C(=C2/SC(=S)N(CC(=O)[O-])C2=O)C1.

What is the InChIKey of 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is NNAQNDWUPODNHH-DIQOLWJISA-L. The full InChI is InChI=1S/C23H24N2O7S3/c1-23(2)11-14(9-15(12-23)20-21(28)25(13-19(26)27)22(33)34-20)10-18-24(7-8-35(29,30)31)16-5-3-4-6-17(16)32-18/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,26,27)(H,29,30,31)/p-2/b18-10?,20-15-.

What are the key properties of 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 534.64 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 59937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).