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

C17H13ClFN2S2+ — CID 134101047

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

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 134101047) has the molecular formula C17H13ClFN2S2+ and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 134101047
• Molecular Formula: C17H13ClFN2S2+
• Molecular Weight: 363.89 g/mol
• Exact Mass: 363.02
• IUPAC Name: 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
• SMILES: CN1/C(=C/c2sc3cc(F)ccc3[n+]2C)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C17H13ClFN2S2/c1-20-12-5-4-11(19)8-15(12)23-16(20)9-17-21(2)13-7-10(18)3-6-14(13)22-17/h3-9H,1-2H3/q+1
• InChIKey: ALUVJBYMKMKZHN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.89
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-fluoro-3-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium (CID 134101047) is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-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-fluoro-3-methyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium is CN1/C(=C/c2sc3cc(F)ccc3[n+]2C)Sc2ccc(Cl)cc21.

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

The InChIKey is ALUVJBYMKMKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN2S2/c1-20-12-5-4-11(19)8-15(12)23-16(20)9-17-21(2)13-7-10(18)3-6-14(13)22-17/h3-9H,1-2H3/q+1.

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

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 363.89 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-fluoro-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 134101047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).