methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate

C18H16N2O4S — CID 9110677

IUPACmethyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)12-4-2-11(3-5-12)9-19-17(22)13-6-7-15-14(8-13)20-16(21)10-25-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKEKRIMFQYYZWPJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate

methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate (PubChem CID 9110677) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate
PubChem CID9110677
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)12-4-2-11(3-5-12)9-19-17(22)13-6-7-15-14(8-13)20-16(21)10-25-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyKEKRIMFQYYZWPJ-UHFFFAOYSA-N
XLogP2.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
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 3-oxo-2-piperidin-1-yl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3240502
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
CID 3242193
Methyl 2-(dipropylamino)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4083996
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4876892
Ethyl 4-{4-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-amido}piperidine-1-carboxylate
CID 6619966
Ethyl 3-({[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetyl}amino)benzoate
CID 15996345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate (CID 9110677) is methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate?
The InChIKey is KEKRIMFQYYZWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-18(23)12-4-2-11(3-5-12)9-19-17(22)13-6-7-15-14(8-13)20-16(21)10-25-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate?
methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate has a molecular weight of 356.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 9110677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).