3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

C25H29N2S+ — CID 6997894

About 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 6997894) has the molecular formula C25H29N2S+ and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• PubChem CID: 6997894
• Molecular Formula: C25H29N2S+
• Molecular Weight: 389.59 g/mol
• Exact Mass: 389.20
• IUPAC Name: 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• SMILES: CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H29N2S/c1-7-27-21-15-17(2)18(3)16-22(21)28-24(27)14-10-13-23-25(4,5)19-11-8-9-12-20(19)26(23)6/h8-16H,7H2,1-6H3/q+1
• InChIKey: HKPYTFFOSVBHGK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (CID 6997894) is 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)sc2cc(C)c(C)cc21.

What is the InChIKey of 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The InChIKey is HKPYTFFOSVBHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2S/c1-7-27-21-15-17(2)18(3)16-22(21)28-24(27)14-10-13-23-25(4,5)19-11-8-9-12-20(19)26(23)6/h8-16H,7H2,1-6H3/q+1.

What are the key properties of 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 389.59 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5,6-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 6997894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).