(2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one

C34H39N4O2S3+ — CID 135965749

About (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one

(2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135965749) has the molecular formula C34H39N4O2S3+ and a molecular weight of 631.91 g/mol. Its IUPAC name is (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135965749
• Molecular Formula: C34H39N4O2S3+
• Molecular Weight: 631.91 g/mol
• Exact Mass: 631.22
• IUPAC Name: (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCn1c(=O)/c(=C\c2c(O)n(CC)c(=S)n2C)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCC
• InChI: InChI=1S/C34H38N4O2S3/c1-5-8-20-37-28(43-31(25-18-14-11-15-19-25)30(37)24-16-12-10-13-17-24)23-29-38(21-9-6-2)33(40)27(42-29)22-26-32(39)36(7-3)34(41)35(26)4/h10-19,22-23H,5-9,20-21H2,1-4H3/p+1
• InChIKey: MTOBPCYWMNSUGV-UHFFFAOYSA-O
• XLogP: 6.45
• TPSA: 55.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.91
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 135965749) is (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one is CCCCn1c(=O)/c(=C\c2c(O)n(CC)c(=S)n2C)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCC.

What is the InChIKey of (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MTOBPCYWMNSUGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N4O2S3/c1-5-8-20-37-28(43-31(25-18-14-11-15-19-25)30(37)24-16-12-10-13-17-24)23-29-38(21-9-6-2)33(40)27(42-29)22-26-32(39)36(7-3)34(41)35(26)4/h10-19,22-23H,5-9,20-21H2,1-4H3/p+1.

What are the key properties of (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one?

(2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 631.91 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-butyl-2-[(3-butyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135965749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).