[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate

C17H13ClN2O4S — CID 6976517

IUPAC[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O4S/c18-11-6-2-1-5-10(11)17(23)24-20-15(21)9-14-16(22)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyUJLJXUQHLKNEOT-CQSZACIVSA-N
MW376.82 g/mol
LogP3.03
Rot. Bonds3

About [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate

[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate (PubChem CID 6976517) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate
PubChem CID6976517
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O4S/c18-11-6-2-1-5-10(11)17(23)24-20-15(21)9-14-16(22)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKeyUJLJXUQHLKNEOT-CQSZACIVSA-N
XLogP3.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2945832
N-(3-chloro-2-fluorophenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9146240
methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1080513
N'-(3,4-dichlorophenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 1211496
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 26877317

Frequently Asked Questions

What is the IUPAC name of [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate?
The IUPAC name of [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate (CID 6976517) is [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate.
What is the SMILES notation for [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate?
The canonical SMILES for [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate is O=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccccc1Cl.
What is the InChIKey of [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate?
The InChIKey is UJLJXUQHLKNEOT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c18-11-6-2-1-5-10(11)17(23)24-20-15(21)9-14-16(22)19-12-7-3-4-8-13(12)25-14/h1-8,14H,9H2,(H,19,22)(H,20,21)/t14-/m1/s1.
What are the key properties of [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate?
[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate has a molecular weight of 376.82 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino] 2-chlorobenzoate is sourced from PubChem (CID 6976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).