3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium

C33H39ClN3S2+ — CID 173117090

About 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium

3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 173117090) has the molecular formula C33H39ClN3S2+ and a molecular weight of 577.28 g/mol. Its IUPAC name is 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 173117090
• Molecular Formula: C33H39ClN3S2+
• Molecular Weight: 577.28 g/mol
• Exact Mass: 576.23
• IUPAC Name: 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: CCC(=CC1Sc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(C)C)C=C1Sc2ccc(Cl)cc2N1CC
• InChI: InChI=1S/C33H39ClN3S2/c1-6-24(20-32-35(7-2)29-23-27(34)15-17-31(29)38-32)21-33-36(18-11-19-37(3,4)5)28-22-26(14-16-30(28)39-33)25-12-9-8-10-13-25/h8-10,12-17,20-23,33H,6-7,11,18-19H2,1-5H3/q+1
• InChIKey: JKZMBOYUYGDZRW-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.28
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 173117090) is 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium is CCC(=CC1Sc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(C)C)C=C1Sc2ccc(Cl)cc2N1CC.

What is the InChIKey of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The InChIKey is JKZMBOYUYGDZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN3S2/c1-6-24(20-32-35(7-2)29-23-27(34)15-17-31(29)38-32)21-33-36(18-11-19-37(3,4)5)28-22-26(14-16-30(28)39-33)25-12-9-8-10-13-25/h8-10,12-17,20-23,33H,6-7,11,18-19H2,1-5H3/q+1.

What are the key properties of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 577.28 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 173117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).