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

C24H20Cl2N3OS3+ — CID 123893709

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

5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 123893709) has the molecular formula C24H20Cl2N3OS3+ and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 123893709
• Molecular Formula: C24H20Cl2N3OS3+
• Molecular Weight: 533.55 g/mol
• Exact Mass: 532.01
• IUPAC Name: 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2scc[n+]2Cc2ccccc2Cl)sc(=C2Sc3cc(Cl)ccc3N2C)c1=O
• InChI: InChI=1S/C24H20Cl2N3OS3/c1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24/h4-13H,3,14H2,1-2H3/q+1
• InChIKey: HKNXBAHWQZTDRF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.77
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 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 123893709) is 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCn1c(=Cc2scc[n+]2Cc2ccccc2Cl)sc(=C2Sc3cc(Cl)ccc3N2C)c1=O.

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

The InChIKey is HKNXBAHWQZTDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N3OS3/c1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24/h4-13H,3,14H2,1-2H3/q+1.

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

5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 533.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 123893709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).