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

C26H24Cl2N3OS3+ — CID 164946721

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

(2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 164946721) has the molecular formula C26H24Cl2N3OS3+ and a molecular weight of 561.61 g/mol. Its IUPAC name is (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 164946721
• Molecular Formula: C26H24Cl2N3OS3+
• Molecular Weight: 561.61 g/mol
• Exact Mass: 560.05
• IUPAC Name: (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCc1ccc2c(c1)SC(=c1s/c(=C\c3scc[n+]3Cc3c(Cl)cccc3Cl)n(CC)c1=O)N2C
• InChI: InChI=1S/C26H24Cl2N3OS3/c1-4-16-9-10-20-21(13-16)34-26(29(20)3)24-25(32)31(5-2)23(35-24)14-22-30(11-12-33-22)15-17-18(27)7-6-8-19(17)28/h6-14H,4-5,15H2,1-3H3/q+1
• InChIKey: NAZFZCDIOHEJSN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.33
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)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 164946721) is (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCc1ccc2c(c1)SC(=c1s/c(=C\c3scc[n+]3Cc3c(Cl)cccc3Cl)n(CC)c1=O)N2C.

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

The InChIKey is NAZFZCDIOHEJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N3OS3/c1-4-16-9-10-20-21(13-16)34-26(29(20)3)24-25(32)31(5-2)23(35-24)14-22-30(11-12-33-22)15-17-18(27)7-6-8-19(17)28/h6-14H,4-5,15H2,1-3H3/q+1.

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

(2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 561.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 164946721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).