N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

C15H18N2O2S — CID 91903413

IUPACN-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC(C)C(C)NC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-9(2)10(3)16-14(18)8-13-15(19)17-11-6-4-5-7-12(11)20-13/h4-10H,1-3H3,(H,16,18)(H,17,19)
InChIKeyWBIJEFISRYYJAQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.78
Rot. Bonds3

About N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 91903413) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID91903413
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCC(C)C(C)NC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O2S/c1-9(2)10(3)16-14(18)8-13-15(19)17-11-6-4-5-7-12(11)20-13/h4-10H,1-3H3,(H,16,18)(H,17,19)
InChIKeyWBIJEFISRYYJAQ-UHFFFAOYSA-N
XLogP2.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 91903413) is N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is CC(C)C(C)NC(=O)C=C1Sc2ccccc2NC1=O.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is WBIJEFISRYYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9(2)10(3)16-14(18)8-13-15(19)17-11-6-4-5-7-12(11)20-13/h4-10H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 91903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).