(2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride

C23H26ClN5O3S4 — CID 135423780

About (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride

(2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135423780) has the molecular formula C23H26ClN5O3S4 and a molecular weight of 584.21 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
• PubChem CID: 135423780
• Molecular Formula: C23H26ClN5O3S4
• Molecular Weight: 584.21 g/mol
• Exact Mass: 583.06
• IUPAC Name: (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride
• SMILES: CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(OC)ccc2[n+]1C.[Cl-]
• InChI: InChI=1S/C23H26N5O3S4.ClH/c1-6-27-18(29)16(20-25(3)10-11-32-20)34-21(27)17-19(30)28(7-2)23(35-17)24-22-26(4)14-9-8-13(31-5)12-15(14)33-22;/h8-9,12H,6-7,10-11H2,1-5H3;1H/q+1;/p-1/b20-16+,21-17-
• InChIKey: WHLAARVSGOMZCW-NVIZHRLBSA-M
• XLogP: -0.88
• TPSA: 71.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 135423780) is (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride.

What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?

The canonical SMILES for (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(OC)ccc2[n+]1C.[Cl-].

What is the InChIKey of (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?

The InChIKey is WHLAARVSGOMZCW-NVIZHRLBSA-M. The full InChI is InChI=1S/C23H26N5O3S4.ClH/c1-6-27-18(29)16(20-25(3)10-11-32-20)34-21(27)17-19(30)28(7-2)23(35-17)24-22-26(4)14-9-8-13(31-5)12-15(14)33-22;/h8-9,12H,6-7,10-11H2,1-5H3;1H/q+1;/p-1/b20-16+,21-17-;.

What are the key properties of (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride?

(2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 584.21 g/mol, XLogP of -0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-2-[(2Z)-3-ethyl-2-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135423780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).