5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C38H40N3O2S3+ — CID 72606929

About 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 72606929) has the molecular formula C38H40N3O2S3+ and a molecular weight of 666.96 g/mol. Its IUPAC name is 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 72606929
• Molecular Formula: C38H40N3O2S3+
• Molecular Weight: 666.96 g/mol
• Exact Mass: 666.23
• IUPAC Name: 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=CC=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(C)c(OCC)cc21
• InChI: InChI=1S/C38H40N3O2S3/c1-6-22-41-29-24-30(43-9-4)26(5)23-32(29)45-33(41)21-20-31-38(42)40(8-3)35(44-31)25-34-39(7-2)36(27-16-12-10-13-17-27)37(46-34)28-18-14-11-15-19-28/h10-21,23-25H,6-9,22H2,1-5H3/q+1
• InChIKey: CGNUYBICIJCJBP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 38.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.96
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 72606929) is 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCCN1C(=CC=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(C)c(OCC)cc21.

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

The InChIKey is CGNUYBICIJCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N3O2S3/c1-6-22-41-29-24-30(43-9-4)26(5)23-32(29)45-33(41)21-20-31-38(42)40(8-3)35(44-31)25-34-39(7-2)36(27-16-12-10-13-17-27)37(46-34)28-18-14-11-15-19-28/h10-21,23-25H,6-9,22H2,1-5H3/q+1.

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

5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 666.96 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-ethoxy-6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 72606929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).