ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate

C19H17ClN2O4S — CID 1188525

IUPACethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C19H17ClN2O4S/c1-2-26-19(25)12-5-3-4-6-13(12)21-17(23)10-16-18(24)22-14-9-11(20)7-8-15(14)27-16/h3-9,16H,2,10H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeySRZOYEPOVFCAJM-INIZCTEOSA-N
MW404.88 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate (PubChem CID 1188525) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
PubChem CID1188525
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Nameethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C19H17ClN2O4S/c1-2-26-19(25)12-5-3-4-6-13(12)21-17(23)10-16-18(24)22-14-9-11(20)7-8-15(14)27-16/h3-9,16H,2,10H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeySRZOYEPOVFCAJM-INIZCTEOSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55434606
2-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 23994290
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-pyrazol-1-ylphenyl)acetamide
CID 55932309
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-quinolin-8-ylacetamide
CID 24566416
N-(4-chloro-2-fluorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211540
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate (CID 1188525) is ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate?
The InChIKey is SRZOYEPOVFCAJM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-2-26-19(25)12-5-3-4-6-13(12)21-17(23)10-16-18(24)22-14-9-11(20)7-8-15(14)27-16/h3-9,16H,2,10H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate has a molecular weight of 404.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1188525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).