(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride

C25H22Cl3N3OS3 — CID 159533619

About (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride (PubChem CID 159533619) has the molecular formula C25H22Cl3N3OS3 and a molecular weight of 583.03 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride
• PubChem CID: 159533619
• Molecular Formula: C25H22Cl3N3OS3
• Molecular Weight: 583.03 g/mol
• Exact Mass: 581.00
• IUPAC Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride
• SMILES: CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccc(Cl)cc1.[Cl-]
• InChI: InChI=1S/C25H22Cl2N3OS3.ClH/c1-3-30-22(15-21-29(12-13-32-21)11-10-16-4-6-17(26)7-5-16)34-23(24(30)31)25-28(2)19-9-8-18(27)14-20(19)33-25;/h4-9,12-15H,3,10-11H2,1-2H3;1H/q+1;/p-1/b25-23+
• InChIKey: AYIGRAGLHXMXOG-PHEASTCWSA-M
• XLogP: 1.97
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	1.97
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,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride (CID 159533619) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccc(Cl)cc1.[Cl-].

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

The InChIKey is AYIGRAGLHXMXOG-PHEASTCWSA-M. The full InChI is InChI=1S/C25H22Cl2N3OS3.ClH/c1-3-30-22(15-21-29(12-13-32-21)11-10-16-4-6-17(26)7-5-16)34-23(24(30)31)25-28(2)19-9-8-18(27)14-20(19)33-25;/h4-9,12-15H,3,10-11H2,1-2H3;1H/q+1;/p-1/b25-23+;.

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

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride has a molecular weight of 583.03 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[2-(4-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 159533619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).