(2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

C34H30N4O2S5 — CID 164764992

About (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 164764992) has the molecular formula C34H30N4O2S5 and a molecular weight of 686.98 g/mol. Its IUPAC name is (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 164764992
• Molecular Formula: C34H30N4O2S5
• Molecular Weight: 686.98 g/mol
• Exact Mass: 686.10
• IUPAC Name: (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1/s/c(=C\C2=Cc3sc4c(sc5cc(/C=c6\sc(=C(C)C)n(CC)c6=O)sc54)c3C23CCCCC3)c(=O)n1CC
• InChI: InChI=1S/C34H30N4O2S5/c1-6-37-31(40)25(44-32(37)18(3)4)16-20-15-23-27(41-20)29-28(43-23)26-22(42-29)13-19(34(26)11-9-8-10-12-34)14-24-30(39)38(7-2)33(45-24)21(17-35)36-5/h13-16H,6-12H2,1-4H3/b24-14-,25-16-,33-21+
• InChIKey: KAJRASVSBVFYRL-NHMNMJQTSA-N
• XLogP: 6.31
• TPSA: 72.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.98
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 164764992) is (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/s/c(=C\C2=Cc3sc4c(sc5cc(/C=c6\sc(=C(C)C)n(CC)c6=O)sc54)c3C23CCCCC3)c(=O)n1CC.

What is the InChIKey of (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is KAJRASVSBVFYRL-NHMNMJQTSA-N. The full InChI is InChI=1S/C34H30N4O2S5/c1-6-37-31(40)25(44-32(37)18(3)4)16-20-15-23-27(41-20)29-28(43-23)26-22(42-29)13-19(34(26)11-9-8-10-12-34)14-24-30(39)38(7-2)33(45-24)21(17-35)36-5/h13-16H,6-12H2,1-4H3/b24-14-,25-16-,33-21+.

What are the key properties of (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 686.98 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164764992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).