2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine

C20H26N2S2 — CID 157326859

IUPAC2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
SMILES[H]/N=C(/Cc1ccc2c(c1)SCCN2CCCCCC)c1cccs1
InChIInChI=1S/C20H26N2S2/c1-2-3-4-5-10-22-11-13-24-20-15-16(8-9-18(20)22)14-17(21)19-7-6-12-23-19/h6-9,12,15,21H,2-5,10-11,13-14H2,1H3/b21-17-
InChIKeyOIXBODQLMYOFKT-FXBPSFAMSA-N
MW358.58 g/mol
LogP5.85
Rot. Bonds8

About 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine

2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine (PubChem CID 157326859) has the molecular formula C20H26N2S2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine.

Molecular Properties

Compound Name2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
PubChem CID157326859
Molecular FormulaC20H26N2S2
Molecular Weight358.58 g/mol
Exact Mass358.15
IUPAC Name2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
SMILES[H]/N=C(/Cc1ccc2c(c1)SCCN2CCCCCC)c1cccs1
InChIInChI=1S/C20H26N2S2/c1-2-3-4-5-10-22-11-13-24-20-15-16(8-9-18(20)22)14-17(21)19-7-6-12-23-19/h6-9,12,15,21H,2-5,10-11,13-14H2,1H3/b21-17-
InChIKeyOIXBODQLMYOFKT-FXBPSFAMSA-N
XLogP5.85
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine?
The IUPAC name of 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine (CID 157326859) is 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine.
What is the SMILES notation for 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine?
The canonical SMILES for 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine is [H]/N=C(/Cc1ccc2c(c1)SCCN2CCCCCC)c1cccs1.
What is the InChIKey of 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine?
The InChIKey is OIXBODQLMYOFKT-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H26N2S2/c1-2-3-4-5-10-22-11-13-24-20-15-16(8-9-18(20)22)14-17(21)19-7-6-12-23-19/h6-9,12,15,21H,2-5,10-11,13-14H2,1H3/b21-17-.
What are the key properties of 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine?
2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine has a molecular weight of 358.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine is sourced from PubChem (CID 157326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).