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

C26H26N3O2S3+ — CID 121481255

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

(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 121481255) has the molecular formula C26H26N3O2S3+ and a molecular weight of 508.71 g/mol. Its IUPAC name is (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 121481255
• Molecular Formula: C26H26N3O2S3+
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC
• InChI: InChI=1S/C26H26N3O2S3/c1-5-29-23(15-22-28(12-13-32-22)16-18-8-6-7-9-20(18)31-4)34-24(25(29)30)26-27(3)19-11-10-17(2)14-21(19)33-26/h6-15H,5,16H2,1-4H3/q+1/b26-24+
• InChIKey: GWBRSMLZYWKXFA-SHHOIMCASA-N
• XLogP: 3.78
• TPSA: 38.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 121481255) is (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1OC.

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

The InChIKey is GWBRSMLZYWKXFA-SHHOIMCASA-N. The full InChI is InChI=1S/C26H26N3O2S3/c1-5-29-23(15-22-28(12-13-32-22)16-18-8-6-7-9-20(18)31-4)34-24(25(29)30)26-27(3)19-11-10-17(2)14-21(19)33-26/h6-15H,5,16H2,1-4H3/q+1/b26-24+.

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

(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.71 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-methoxyphenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 121481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).