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

C14H16N2O2S — CID 4110581

IUPACN-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCCC(C)NC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O2S/c1-3-9(2)15-13(17)8-12-14(18)16-10-6-4-5-7-11(10)19-12/h4-9H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyPOJXQBJKYNMGAD-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.53
Rot. Bonds3

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

N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 4110581) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID4110581
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCCC(C)NC(=O)C=C1Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O2S/c1-3-9(2)15-13(17)8-12-14(18)16-10-6-4-5-7-11(10)19-12/h4-9H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyPOJXQBJKYNMGAD-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.53
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-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 4110581) is N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is CCC(C)NC(=O)C=C1Sc2ccccc2NC1=O.
What is the InChIKey of N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is POJXQBJKYNMGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-9(2)15-13(17)8-12-14(18)16-10-6-4-5-7-11(10)19-12/h4-9H,3H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 276.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 4110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).