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

C20H20N2O4S — CID 20899579

IUPACmethyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-26-20(25)14-6-2-3-7-15(14)21-18(23)10-11-19(24)22-12-13-27-17-9-5-4-8-16(17)22/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyVJOTXXBSVJHSPM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.33
Rot. Bonds5

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

methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 20899579) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID20899579
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-26-20(25)14-6-2-3-7-15(14)21-18(23)10-11-19(24)22-12-13-27-17-9-5-4-8-16(17)22/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyVJOTXXBSVJHSPM-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
methyl 2-[(10H-phenothiazin-10-ylcarbonyl)amino]benzoate
CID 1045457
Methyl 2-{[({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)acetyl]amino}benzoate
CID 1178186
dimethyl 2-[(10H-phenothiazin-10-ylcarbonyl)amino]terephthalate
CID 2231332
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008
Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
ethyl 2-{[(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}benzoate
CID 3237899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate (CID 20899579) is methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is VJOTXXBSVJHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-20(25)14-6-2-3-7-15(14)21-18(23)10-11-19(24)22-12-13-27-17-9-5-4-8-16(17)22/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate?
methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 20899579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).