2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium

C20H19N2OS2+ — CID 87982717

About 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium

2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium (PubChem CID 87982717) has the molecular formula C20H19N2OS2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium
• PubChem CID: 87982717
• Molecular Formula: C20H19N2OS2+
• Molecular Weight: 367.52 g/mol
• Exact Mass: 367.09
• IUPAC Name: 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium
• SMILES: CC[n+]1c(C=CC=CC=C2Nc3ccccc3S2)sc2c1OCC=C2
• InChI: InChI=1S/C20H18N2OS2/c1-2-22-19(25-17-11-8-14-23-20(17)22)13-5-3-4-12-18-21-15-9-6-7-10-16(15)24-18/h3-13H,2,14H2,1H3/p+1
• InChIKey: HXIHVXOYEGQCIS-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 25.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium?

The IUPAC name of 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium (CID 87982717) is 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium.

What is the SMILES notation for 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium?

The canonical SMILES for 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium is CC[n+]1c(C=CC=CC=C2Nc3ccccc3S2)sc2c1OCC=C2.

What is the InChIKey of 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium?

The InChIKey is HXIHVXOYEGQCIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2OS2/c1-2-22-19(25-17-11-8-14-23-20(17)22)13-5-3-4-12-18-21-15-9-6-7-10-16(15)24-18/h3-13H,2,14H2,1H3/p+1.

What are the key properties of 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium?

2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium has a molecular weight of 367.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium is sourced from PubChem (CID 87982717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).