1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine

C25H26N2S2 — CID 168913299

About 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine

1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine (PubChem CID 168913299) has the molecular formula C25H26N2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine.

Molecular Properties

• Compound Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine
• PubChem CID: 168913299
• Molecular Formula: C25H26N2S2
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.15
• IUPAC Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine
• SMILES: C=C1C=C(CC(NSc2ccccc2)c2nc3ccc(CC)cc3s2)C=CC1C
• InChI: InChI=1S/C25H26N2S2/c1-4-19-12-13-22-24(16-19)28-25(26-22)23(27-29-21-8-6-5-7-9-21)15-20-11-10-17(2)18(3)14-20/h5-14,16-17,23,27H,3-4,15H2,1-2H3
• InChIKey: NGEOGSPHPPWTSC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine?

The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine (CID 168913299) is 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine.

What is the SMILES notation for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine?

The canonical SMILES for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine is C=C1C=C(CC(NSc2ccccc2)c2nc3ccc(CC)cc3s2)C=CC1C.

What is the InChIKey of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine?

The InChIKey is NGEOGSPHPPWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2S2/c1-4-19-12-13-22-24(16-19)28-25(26-22)23(27-29-21-8-6-5-7-9-21)15-20-11-10-17(2)18(3)14-20/h5-14,16-17,23,27H,3-4,15H2,1-2H3.

What are the key properties of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine?

1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine has a molecular weight of 418.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine is sourced from PubChem (CID 168913299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).