methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate

C18H18N2O3S — CID 8591972

IUPACmethyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCSc2ccccc21
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)13-6-2-3-7-14(13)19-17(21)12-20-10-11-24-16-9-5-4-8-15(16)20/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyXSPZEQGIPORJSU-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate

methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate (PubChem CID 8591972) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate
PubChem CID8591972
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCSc2ccccc21
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)13-6-2-3-7-14(13)19-17(21)12-20-10-11-24-16-9-5-4-8-15(16)20/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyXSPZEQGIPORJSU-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 8591952
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8591987
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39058834
2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 47118630
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
N-(4-chloro-2-nitrophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591983
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 22577582
methyl 2-(phenothiazine-10-carbonylamino)benzoate
CID 1045457
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate (CID 8591972) is methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCSc2ccccc21.
What is the InChIKey of methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate?
The InChIKey is XSPZEQGIPORJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-18(22)13-6-2-3-7-14(13)19-17(21)12-20-10-11-24-16-9-5-4-8-15(16)20/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate?
methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8591972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).