N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C18H17N3O3S — CID 93116086

IUPACN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)11-19-21-17(22)10-16-18(23)20-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,20,23)(H,21,22)/b19-11-/t16-/m0/s1
InChIKeyFEARONYBUILTDX-YLRSXTQRSA-N
MW355.42 g/mol
LogP2.65
Rot. Bonds5

About N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 93116086) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID93116086
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)11-19-21-17(22)10-16-18(23)20-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,20,23)(H,21,22)/b19-11-/t16-/m0/s1
InChIKeyFEARONYBUILTDX-YLRSXTQRSA-N
XLogP2.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 93116086) is N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is COc1cccc(/C=N\NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is FEARONYBUILTDX-YLRSXTQRSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)11-19-21-17(22)10-16-18(23)20-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,20,23)(H,21,22)/b19-11-/t16-/m0/s1.
What are the key properties of N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 93116086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).