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

C23H26ClN3OS3 — CID 135469636

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

(2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 135469636) has the molecular formula C23H26ClN3OS3 and a molecular weight of 492.14 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
• PubChem CID: 135469636
• Molecular Formula: C23H26ClN3OS3
• Molecular Weight: 492.14 g/mol
• Exact Mass: 491.09
• IUPAC Name: (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
• SMILES: CCN1C(C)=CS/C1=C\C=c1\s/c(=C/c2sc3ccccc3[n+]2CC)n(CC)c1=O.[Cl-]
• InChI: InChI=1S/C23H26N3OS3.ClH/c1-5-24-16(4)15-28-20(24)13-12-19-23(27)26(7-3)22(30-19)14-21-25(6-2)17-10-8-9-11-18(17)29-21;/h8-15H,5-7H2,1-4H3;1H/q+1;/p-1/b19-12+,20-13-
• InChIKey: YSYKJXSZAFYZRE-DZYKXIFBSA-M
• XLogP: 0.84
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.14
LogP ≤ 5	0.84
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-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (CID 135469636) is (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is CCN1C(C)=CS/C1=C\C=c1\s/c(=C/c2sc3ccccc3[n+]2CC)n(CC)c1=O.[Cl-].

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

The InChIKey is YSYKJXSZAFYZRE-DZYKXIFBSA-M. The full InChI is InChI=1S/C23H26N3OS3.ClH/c1-5-24-16(4)15-28-20(24)13-12-19-23(27)26(7-3)22(30-19)14-21-25(6-2)17-10-8-9-11-18(17)29-21;/h8-15H,5-7H2,1-4H3;1H/q+1;/p-1/b19-12+,20-13-;.

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

(2E,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 492.14 g/mol, XLogP of 0.84, 5 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-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135469636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).