2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium

C29H27ClFN2OS2+ — CID 72639587

About 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium

2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium (PubChem CID 72639587) has the molecular formula C29H27ClFN2OS2+ and a molecular weight of 538.13 g/mol. Its IUPAC name is 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium.

Molecular Properties

• Compound Name: 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium
• PubChem CID: 72639587
• Molecular Formula: C29H27ClFN2OS2+
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium
• SMILES: CCN1C(=CC2=C(Cl)C(=Cc3sc4ccc5occc5c4[n+]3CC)CC(C)C2)Sc2cc(F)ccc21
• InChI: InChI=1S/C29H27ClFN2OS2/c1-4-32-22-7-6-20(31)16-25(22)36-26(32)14-18-12-17(3)13-19(28(18)30)15-27-33(5-2)29-21-10-11-34-23(21)8-9-24(29)35-27/h6-11,14-17H,4-5,12-13H2,1-3H3/q+1
• InChIKey: DLJKKSYMNXOAFP-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 20.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium?

The IUPAC name of 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium (CID 72639587) is 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium.

What is the SMILES notation for 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium?

The canonical SMILES for 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium is CCN1C(=CC2=C(Cl)C(=Cc3sc4ccc5occc5c4[n+]3CC)CC(C)C2)Sc2cc(F)ccc21.

What is the InChIKey of 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium?

The InChIKey is DLJKKSYMNXOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN2OS2/c1-4-32-22-7-6-20(31)16-25(22)36-26(32)14-18-12-17(3)13-19(28(18)30)15-27-33(5-2)29-21-10-11-34-23(21)8-9-24(29)35-27/h6-11,14-17H,4-5,12-13H2,1-3H3/q+1.

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

2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium has a molecular weight of 538.13 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-3-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)methyl]-5-methylcyclohex-2-en-1-ylidene]methyl]-1-ethylfuro[3,2-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 72639587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).