2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium

C25H29N2S2+ — CID 121284500

About 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium (PubChem CID 121284500) has the molecular formula C25H29N2S2+ and a molecular weight of 421.66 g/mol. Its IUPAC name is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium
• PubChem CID: 121284500
• Molecular Formula: C25H29N2S2+
• Molecular Weight: 421.66 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium
• SMILES: CCCCc1cccc2sc(C=CC=C3Nc4ccccc4S3)[n+](CCCC)c12
• InChI: InChI=1S/C25H28N2S2/c1-3-5-11-19-12-9-15-22-25(19)27(18-6-4-2)24(29-22)17-10-16-23-26-20-13-7-8-14-21(20)28-23/h7-10,12-17H,3-6,11,18H2,1-2H3/p+1
• InChIKey: KWPOVOMFZRSLAF-UHFFFAOYSA-O
• XLogP: 7.40
• TPSA: 15.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.66
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium (CID 121284500) is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium is CCCCc1cccc2sc(C=CC=C3Nc4ccccc4S3)[n+](CCCC)c12.

What is the InChIKey of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium?

The InChIKey is KWPOVOMFZRSLAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2S2/c1-3-5-11-19-12-9-15-22-25(19)27(18-6-4-2)24(29-22)17-10-16-23-26-20-13-7-8-14-21(20)28-23/h7-10,12-17H,3-6,11,18H2,1-2H3/p+1.

What are the key properties of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium?

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium has a molecular weight of 421.66 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 121284500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).