2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C25H22ClN2OS+ — CID 89302786

About 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 89302786) has the molecular formula C25H22ClN2OS+ and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 89302786
• Molecular Formula: C25H22ClN2OS+
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.11
• IUPAC Name: 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• SMILES: CCC(=Cc1oc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc(Cl)cc2N1C
• InChI: InChI=1S/C25H22ClN2OS/c1-4-16(14-24-27(2)20-15-18(26)10-12-22(20)30-24)13-23-28(3)25-19-8-6-5-7-17(19)9-11-21(25)29-23/h5-15H,4H2,1-3H3/q+1
• InChIKey: MBDQILSLMGNMEE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 20.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 89302786) is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CCC(=Cc1oc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc(Cl)cc2N1C.

What is the InChIKey of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The InChIKey is MBDQILSLMGNMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN2OS/c1-4-16(14-24-27(2)20-15-18(26)10-12-22(20)30-24)13-23-28(3)25-19-8-6-5-7-17(19)9-11-21(25)29-23/h5-15H,4H2,1-3H3/q+1.

What are the key properties of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 433.98 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 89302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).