2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium

C19H18ClN2OS2+ — CID 134101031

About 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 134101031) has the molecular formula C19H18ClN2OS2+ and a molecular weight of 389.95 g/mol. Its IUPAC name is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 134101031
• Molecular Formula: C19H18ClN2OS2+
• Molecular Weight: 389.95 g/mol
• Exact Mass: 389.05
• IUPAC Name: 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
• SMILES: CCOc1ccc2c(c1)sc(/C=C1\Sc3ccc(Cl)cc3N1C)[n+]2C
• InChI: InChI=1S/C19H18ClN2OS2/c1-4-23-13-6-7-14-17(10-13)25-18(21(14)2)11-19-22(3)15-9-12(20)5-8-16(15)24-19/h5-11H,4H2,1-3H3/q+1
• InChIKey: LKNBYFNYXFHPSQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium (CID 134101031) is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium is CCOc1ccc2c(c1)sc(/C=C1\Sc3ccc(Cl)cc3N1C)[n+]2C.

What is the InChIKey of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium?

The InChIKey is LKNBYFNYXFHPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN2OS2/c1-4-23-13-6-7-14-17(10-13)25-18(21(14)2)11-19-22(3)15-9-12(20)5-8-16(15)24-19/h5-11H,4H2,1-3H3/q+1.

What are the key properties of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium?

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 389.95 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 134101031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).