N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C23H26N2O3S — CID 12005238

IUPACN-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21
InChIInChI=1S/C23H26N2O3S/c1-3-28-14-6-13-24-22(26)16-25-19-7-4-5-8-20(19)29-21(23(25)27)15-18-11-9-17(2)10-12-18/h4-5,7-12,15H,3,6,13-14,16H2,1-2H3,(H,24,26)/b21-15+
InChIKeyQBRWFTMZAHJGEX-RCCKNPSSSA-N
MW410.54 g/mol
LogP4.02
Rot. Bonds8

About N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 12005238) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID12005238
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21
InChIInChI=1S/C23H26N2O3S/c1-3-28-14-6-13-24-22(26)16-25-19-7-4-5-8-20(19)29-21(23(25)27)15-18-11-9-17(2)10-12-18/h4-5,7-12,15H,3,6,13-14,16H2,1-2H3,(H,24,26)/b21-15+
InChIKeyQBRWFTMZAHJGEX-RCCKNPSSSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 12005238) is N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21.
What is the InChIKey of N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is QBRWFTMZAHJGEX-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-28-14-6-13-24-22(26)16-25-19-7-4-5-8-20(19)29-21(23(25)27)15-18-11-9-17(2)10-12-18/h4-5,7-12,15H,3,6,13-14,16H2,1-2H3,(H,24,26)/b21-15+.
What are the key properties of N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 12005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).