methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

C20H17N2O2S3+ — CID 155642680

About methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate

methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (PubChem CID 155642680) has the molecular formula C20H17N2O2S3+ and a molecular weight of 413.57 g/mol. Its IUPAC name is methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
• PubChem CID: 155642680
• Molecular Formula: C20H17N2O2S3+
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.04
• IUPAC Name: methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
• SMILES: CC[n+]1c(/C=C/c2cnc(-c3ccc(C(=O)OC)s3)s2)sc2ccccc21
• InChI: InChI=1S/C20H17N2O2S3/c1-3-22-14-6-4-5-7-15(14)27-18(22)11-8-13-12-21-19(25-13)16-9-10-17(26-16)20(23)24-2/h4-12H,3H2,1-2H3/q+1
• InChIKey: XEKDCZSKHQBVFC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 43.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.35
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 methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate (CID 155642680) is methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is CC[n+]1c(/C=C/c2cnc(-c3ccc(C(=O)OC)s3)s2)sc2ccccc21.

What is the InChIKey of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?

The InChIKey is XEKDCZSKHQBVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O2S3/c1-3-22-14-6-4-5-7-15(14)27-18(22)11-8-13-12-21-19(25-13)16-9-10-17(26-16)20(23)24-2/h4-12H,3H2,1-2H3/q+1.

What are the key properties of methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate?

methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate has a molecular weight of 413.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 155642680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).