(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one

C14H13ClN2O2S2 — CID 46087509

IUPAC(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2S/C1=C/C(=O)N1CCSCC1
InChIInChI=1S/C14H13ClN2O2S2/c15-9-1-2-11-10(7-9)16-14(19)12(21-11)8-13(18)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,19)/b12-8+
InChIKeyDLOQFNDEQVRDCF-XYOKQWHBSA-N
MW340.86 g/mol
LogP2.84
Rot. Bonds1

About (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one

(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 46087509) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID46087509
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2S/C1=C/C(=O)N1CCSCC1
InChIInChI=1S/C14H13ClN2O2S2/c15-9-1-2-11-10(7-9)16-14(19)12(21-11)8-13(18)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,19)/b12-8+
InChIKeyDLOQFNDEQVRDCF-XYOKQWHBSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-ylidene)-N-(3,3-dimethylbutan-2-yl)acetamide
CID 71959312
(2E)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 93292986
(2E)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethylidene]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 46087504
(5E)-5-(2-oxo-2-piperidin-1-ylethylidene)-1,3-thiazolidine-2,4-dione
CID 1346020
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(5Z)-2-(2,6-dichlorophenyl)imino-5-(2-oxo-2-piperidin-1-ylethylidene)-1,3-thiazolidin-4-one
CID 135443319
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014182
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 3531021
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262

Frequently Asked Questions

What is the IUPAC name of (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one (CID 46087509) is (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(Cl)ccc2S/C1=C/C(=O)N1CCSCC1.
What is the InChIKey of (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is DLOQFNDEQVRDCF-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c15-9-1-2-11-10(7-9)16-14(19)12(21-11)8-13(18)17-3-5-20-6-4-17/h1-2,7-8H,3-6H2,(H,16,19)/b12-8+.
What are the key properties of (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one?
(2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 340.86 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-chloro-2-(2-oxo-2-thiomorpholin-4-ylethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 46087509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).