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

C24H26ClN3OS3 — CID 135626130

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

(2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135626130) has the molecular formula C24H26ClN3OS3 and a molecular weight of 504.15 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
• PubChem CID: 135626130
• Molecular Formula: C24H26ClN3OS3
• Molecular Weight: 504.15 g/mol
• Exact Mass: 503.09
• IUPAC Name: (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
• SMILES: CCn1c(=O)/c(=C2/SCCN2C)s/c1=C\c1sc2cc(C)c3ccccc3c2[n+]1CC.[Cl-]
• InChI: InChI=1S/C24H26N3OS3.ClH/c1-5-26-19(30-18-13-15(3)16-9-7-8-10-17(16)21(18)26)14-20-27(6-2)23(28)22(31-20)24-25(4)11-12-29-24;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H/q+1;/p-1/b24-22-
• InChIKey: MAWIHCVWIVQOOT-WKKHQKTCSA-M
• XLogP: 0.49
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.15
LogP ≤ 5	0.49
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 (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 135626130) is (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2/SCCN2C)s/c1=C\c1sc2cc(C)c3ccccc3c2[n+]1CC.[Cl-].

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

The InChIKey is MAWIHCVWIVQOOT-WKKHQKTCSA-M. The full InChI is InChI=1S/C24H26N3OS3.ClH/c1-5-26-19(30-18-13-15(3)16-9-7-8-10-17(16)21(18)26)14-20-27(6-2)23(28)22(31-20)24-25(4)11-12-29-24;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H/q+1;/p-1/b24-22-;.

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

(2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 504.15 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-ethyl-2-[(1-ethyl-5-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135626130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).