(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide

C16H20N2O2S — CID 46704813

IUPAC(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide
SMILESCN1C(=O)/C(=C\C(=O)NCC(C)(C)C)Sc2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)10-17-14(19)9-13-15(20)18(4)11-7-5-6-8-12(11)21-13/h5-9H,10H2,1-4H3,(H,17,19)/b13-9+
InChIKeySMOUFAFTUNVYRN-UKTHLTGXSA-N
MW304.42 g/mol
LogP2.80
Rot. Bonds2

About (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide

(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 46704813) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID46704813
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide
SMILESCN1C(=O)/C(=C\C(=O)NCC(C)(C)C)Sc2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)10-17-14(19)9-13-15(20)18(4)11-7-5-6-8-12(11)21-13/h5-9H,10H2,1-4H3,(H,17,19)/b13-9+
InChIKeySMOUFAFTUNVYRN-UKTHLTGXSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide (CID 46704813) is (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide is CN1C(=O)/C(=C\C(=O)NCC(C)(C)C)Sc2ccccc21.
What is the InChIKey of (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is SMOUFAFTUNVYRN-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)10-17-14(19)9-13-15(20)18(4)11-7-5-6-8-12(11)21-13/h5-9H,10H2,1-4H3,(H,17,19)/b13-9+.
What are the key properties of (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide?
(2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,2-dimethylpropyl)-2-(4-methyl-3-oxo-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 46704813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).