1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium

C27H29N2O2S3+ — CID 4252022

About 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium

1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium (PubChem CID 4252022) has the molecular formula C27H29N2O2S3+ and a molecular weight of 509.74 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium
• PubChem CID: 4252022
• Molecular Formula: C27H29N2O2S3+
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium
• SMILES: CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CC)C=C1Sc2ccc(OC)cc2N1CC
• InChI: InChI=1S/C27H29N2O2S3/c1-6-17(13-24-28(7-2)20-15-18(30-4)9-10-22(20)33-24)14-25-29(8-3)26-23(34-25)16-21(31-5)19-11-12-32-27(19)26/h9-16H,6-8H2,1-5H3/q+1
• InChIKey: UOXCKPURIAROAE-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 25.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium?

The IUPAC name of 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium (CID 4252022) is 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium.

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

The canonical SMILES for 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium is CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CC)C=C1Sc2ccc(OC)cc2N1CC.

What is the InChIKey of 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium?

The InChIKey is UOXCKPURIAROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O2S3/c1-6-17(13-24-28(7-2)20-15-18(30-4)9-10-22(20)33-24)14-25-29(8-3)26-23(34-25)16-21(31-5)19-11-12-32-27(19)26/h9-16H,6-8H2,1-5H3/q+1.

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

1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium has a molecular weight of 509.74 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 4252022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).