3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide

C19H18ClN3O3S — CID 55587360

IUPAC3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C19H18ClN3O3S/c1-21-18(25)12-4-2-3-11(7-12)10-22-17(24)9-16-19(26)23-14-8-13(20)5-6-15(14)27-16/h2-8,16H,9-10H2,1H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyYAVHDQNMTLFVHZ-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.82
Rot. Bonds5

About 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide

3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide (PubChem CID 55587360) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
PubChem CID55587360
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C19H18ClN3O3S/c1-21-18(25)12-4-2-3-11(7-12)10-22-17(24)9-16-19(26)23-14-8-13(20)5-6-15(14)27-16/h2-8,16H,9-10H2,1H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyYAVHDQNMTLFVHZ-UHFFFAOYSA-N
XLogP2.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide with MolForge

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 55641555
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 55540261
N-(furan-2-ylmethyl)-3-[[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]benzamide
CID 55924427
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55866395
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-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51332737
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 17493187
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide (CID 55587360) is 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)c1.
What is the InChIKey of 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide?
The InChIKey is YAVHDQNMTLFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-21-18(25)12-4-2-3-11(7-12)10-22-17(24)9-16-19(26)23-14-8-13(20)5-6-15(14)27-16/h2-8,16H,9-10H2,1H3,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide?
3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide has a molecular weight of 403.89 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55587360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).