2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide

C16H19ClN2O2S — CID 71959312

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide
SMILESCC(NC(=O)C=C1Sc2ccc(Cl)cc2NC1=O)C(C)(C)C
InChIInChI=1S/C16H19ClN2O2S/c1-9(16(2,3)4)18-14(20)8-13-15(21)19-11-7-10(17)5-6-12(11)22-13/h5-9H,1-4H3,(H,18,20)(H,19,21)
InChIKeyDPQMBFJVYSRBGX-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.82
Rot. Bonds2

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide (PubChem CID 71959312) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide
PubChem CID71959312
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide
SMILESCC(NC(=O)C=C1Sc2ccc(Cl)cc2NC1=O)C(C)(C)C
InChIInChI=1S/C16H19ClN2O2S/c1-9(16(2,3)4)18-14(20)8-13-15(21)19-11-7-10(17)5-6-12(11)22-13/h5-9H,1-4H3,(H,18,20)(H,19,21)
InChIKeyDPQMBFJVYSRBGX-UHFFFAOYSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.82
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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Related Compounds

(2E)-N-[(2S)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 92756576
(2Z)-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 100558893
N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 91903413
(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one
CID 46087509
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3433683
N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 4737197
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926
(2Z)-N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809115
(2E)-N-(3,3-dimethylbutan-2-yl)-2-(3-oxo-4-prop-2-enyl-1,4-benzothiazin-2-ylidene)acetamide
CID 46087580
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697070

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide (CID 71959312) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide is CC(NC(=O)C=C1Sc2ccc(Cl)cc2NC1=O)C(C)(C)C.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide?
The InChIKey is DPQMBFJVYSRBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-9(16(2,3)4)18-14(20)8-13-15(21)19-11-7-10(17)5-6-12(11)22-13/h5-9H,1-4H3,(H,18,20)(H,19,21).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide has a molecular weight of 338.86 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide is sourced from PubChem (CID 71959312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).