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

C35H34N3OS3+ — CID 135995462

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

(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 135995462) has the molecular formula C35H34N3OS3+ and a molecular weight of 608.88 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135995462
• Molecular Formula: C35H34N3OS3+
• Molecular Weight: 608.88 g/mol
• Exact Mass: 608.19
• IUPAC Name: (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1/C(=C/C=c2/s/c(=C/c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2ccc(C)cc21
• InChI: InChI=1S/C35H34N3OS3/c1-5-36-27-22-24(4)18-19-28(27)40-30(36)21-20-29-35(39)38(7-3)32(41-29)23-31-37(6-2)33(25-14-10-8-11-15-25)34(42-31)26-16-12-9-13-17-26/h8-23H,5-7H2,1-4H3/q+1/b29-20+,30-21-
• InChIKey: YDGPVYHMHWFSMX-XYVLQAFVSA-N
• XLogP: 7.02
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.88
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 135995462) is (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCN1/C(=C/C=c2/s/c(=C/c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2ccc(C)cc21.

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

The InChIKey is YDGPVYHMHWFSMX-XYVLQAFVSA-N. The full InChI is InChI=1S/C35H34N3OS3/c1-5-36-27-22-24(4)18-19-28(27)40-30(36)21-20-29-35(39)38(7-3)32(41-29)23-31-37(6-2)33(25-14-10-8-11-15-25)34(42-31)26-16-12-9-13-17-26/h8-23H,5-7H2,1-4H3/q+1/b29-20+,30-21-.

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

(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 608.88 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135995462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).