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

C16H19ClN2O4S — CID 120614277

IUPAC(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)O
InChIInChI=1S/C16H19ClN2O4S/c1-2-3-4-10(16(22)23)18-14(20)8-13-15(21)19-11-7-9(17)5-6-12(11)24-13/h5-7,10,13H,2-4,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,13?/m0/s1
InChIKeyKGKCXEWGVIRYFE-NKUHCKNESA-N
MW370.86 g/mol
LogP2.90
Rot. Bonds7

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

(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid (PubChem CID 120614277) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
PubChem CID120614277
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)O
InChIInChI=1S/C16H19ClN2O4S/c1-2-3-4-10(16(22)23)18-14(20)8-13-15(21)19-11-7-9(17)5-6-12(11)24-13/h5-7,10,13H,2-4,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,13?/m0/s1
InChIKeyKGKCXEWGVIRYFE-NKUHCKNESA-N
XLogP2.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55961543
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55434606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid (CID 120614277) is (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid?
The InChIKey is KGKCXEWGVIRYFE-NKUHCKNESA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-2-3-4-10(16(22)23)18-14(20)8-13-15(21)19-11-7-9(17)5-6-12(11)24-13/h5-7,10,13H,2-4,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,13?/m0/s1.
What are the key properties of (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 370.86 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120614277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).