2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile

C25H20ClN4OS3+ — CID 90385435

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

2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile (PubChem CID 90385435) has the molecular formula C25H20ClN4OS3+ and a molecular weight of 524.12 g/mol. Its IUPAC name is 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile
• PubChem CID: 90385435
• Molecular Formula: C25H20ClN4OS3+
• Molecular Weight: 524.12 g/mol
• Exact Mass: 523.05
• IUPAC Name: 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile
• SMILES: CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N
• InChI: InChI=1S/C25H20ClN4OS3/c1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25/h4-13H,3,15H2,1-2H3/q+1/b25-23+
• InChIKey: APOBVILLNLMCTG-WJTDDFOZSA-N
• XLogP: 3.99
• TPSA: 52.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.12
LogP ≤ 5	3.99
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 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile (CID 90385435) is 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile is CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1C#N.

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

The InChIKey is APOBVILLNLMCTG-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H20ClN4OS3/c1-3-30-22(13-21-29(10-11-32-21)15-17-7-5-4-6-16(17)14-27)34-23(24(30)31)25-28(2)19-9-8-18(26)12-20(19)33-25/h4-13H,3,15H2,1-2H3/q+1/b25-23+.

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

2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile has a molecular weight of 524.12 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]benzonitrile is sourced from PubChem (CID 90385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).