(5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C28H36N3O3S3+ — CID 59958539

About (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

(5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 59958539) has the molecular formula C28H36N3O3S3+ and a molecular weight of 558.82 g/mol. Its IUPAC name is (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 59958539
• Molecular Formula: C28H36N3O3S3+
• Molecular Weight: 558.82 g/mol
• Exact Mass: 558.19
• IUPAC Name: (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCC[n+]1c(C=c2s/c(=C/C=C3\SC=C(C)N3CC)c(=O)n2CC)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C28H36N3O3S3/c1-7-10-11-14-31-20-15-21(33-5)22(34-6)16-24(20)37-27(31)17-26-30(9-3)28(32)23(36-26)12-13-25-29(8-2)19(4)18-35-25/h12-13,15-18H,7-11,14H2,1-6H3/q+1/b23-12+,25-13-
• InChIKey: XEFGLVHSWBGIGQ-URAQTENPSA-N
• XLogP: 5.02
• TPSA: 47.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 59958539) is (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCCCC[n+]1c(C=c2s/c(=C/C=C3\SC=C(C)N3CC)c(=O)n2CC)sc2cc(OC)c(OC)cc21.

What is the InChIKey of (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The InChIKey is XEFGLVHSWBGIGQ-URAQTENPSA-N. The full InChI is InChI=1S/C28H36N3O3S3/c1-7-10-11-14-31-20-15-21(33-5)22(34-6)16-24(20)37-27(31)17-26-30(9-3)28(32)23(36-26)12-13-25-29(8-2)19(4)18-35-25/h12-13,15-18H,7-11,14H2,1-6H3/q+1/b23-12+,25-13-.

What are the key properties of (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

(5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 558.82 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(5,6-dimethoxy-3-pentyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59958539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).