N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide

C26H41N3O4S2 — CID 137445904

About N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide

N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide (PubChem CID 137445904) has the molecular formula C26H41N3O4S2 and a molecular weight of 523.77 g/mol. Its IUPAC name is N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide
• PubChem CID: 137445904
• Molecular Formula: C26H41N3O4S2
• Molecular Weight: 523.77 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide
• SMILES: [H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)(=O)N(C/C=C\C(=C/C)CC)CC(C)C)ccc21
• InChI: InChI=1S/C26H41N3O4S2/c1-5-22(6-2)8-7-13-29(19-21(3)4)35(31,32)24-9-10-26-25(18-24)28(14-17-34(26,27)30)20-23-11-15-33-16-12-23/h5,7-10,18,21,23,27H,6,11-17,19-20H2,1-4H3/b8-7-,22-5-
• InChIKey: YDZAAJNXJXWSSL-ZDXRHFODSA-N
• XLogP: 4.90
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?

The IUPAC name of N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide (CID 137445904) is N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide.

What is the SMILES notation for N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?

The canonical SMILES for N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide is [H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)(=O)N(C/C=C\C(=C/C)CC)CC(C)C)ccc21.

What is the InChIKey of N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?

The InChIKey is YDZAAJNXJXWSSL-ZDXRHFODSA-N. The full InChI is InChI=1S/C26H41N3O4S2/c1-5-22(6-2)8-7-13-29(19-21(3)4)35(31,32)24-9-10-26-25(18-24)28(14-17-34(26,27)30)20-23-11-15-33-16-12-23/h5,7-10,18,21,23,27H,6,11-17,19-20H2,1-4H3/b8-7-,22-5-.

What are the key properties of N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide?

N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide has a molecular weight of 523.77 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4Z)-4-ethylhexa-2,4-dienyl]-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 137445904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).