2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid

C19H18N2O5S — CID 122136455

IUPAC2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-10-17(22)21-14-8-12(4-6-16(14)27-10)18(23)20-9-11-3-5-15(26-2)13(7-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyUWLJGPFKNHQJNM-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.76
Rot. Bonds5

About 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid

2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid (PubChem CID 122136455) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
PubChem CID122136455
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1C(=O)O
InChIInChI=1S/C19H18N2O5S/c1-10-17(22)21-14-8-12(4-6-16(14)27-10)18(23)20-9-11-3-5-15(26-2)13(7-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyUWLJGPFKNHQJNM-UHFFFAOYSA-N
XLogP2.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 75417289
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26446999
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
(2R)-N-[2-(2-methoxyphenoxy)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51545650
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 26176710
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid (CID 122136455) is 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid is COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid?
The InChIKey is UWLJGPFKNHQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-10-17(22)21-14-8-12(4-6-16(14)27-10)18(23)20-9-11-3-5-15(26-2)13(7-11)19(24)25/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid?
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).