N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline

C39H38Cl2N3S2+ — CID 59907301

About N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline

N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 59907301) has the molecular formula C39H38Cl2N3S2+ and a molecular weight of 683.79 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
• PubChem CID: 59907301
• Molecular Formula: C39H38Cl2N3S2+
• Molecular Weight: 683.79 g/mol
• Exact Mass: 682.19
• IUPAC Name: N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
• SMILES: CCN1C(=CCC2CCC(C=CC3Sc4ccc(Cl)cc4[NH+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C39H37Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-14,17,19-26,28,37H,3-4,15-16,18H2,1-2H3/p+1
• InChIKey: SZDRAIYHEJMOMP-UHFFFAOYSA-O
• XLogP: 10.88
• TPSA: 10.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?

The IUPAC name of N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline (CID 59907301) is N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline.

What is the SMILES notation for N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?

The canonical SMILES for N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline is CCN1C(=CCC2CCC(C=CC3Sc4ccc(Cl)cc4[NH+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.

What is the InChIKey of N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?

The InChIKey is SZDRAIYHEJMOMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H37Cl2N3S2/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-14,17,19-26,28,37H,3-4,15-16,18H2,1-2H3/p+1.

What are the key properties of N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?

N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 683.79 g/mol, XLogP of 10.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethyl]-2-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 59907301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).