methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate

C19H17NO6S — CID 39347648

IUPACmethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C19H17NO6S/c1-25-19(22)14-7-9-15(10-8-14)20-18(21)16-17(13-5-3-2-4-6-13)27(23,24)12-11-26-16/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyYYMGLRCBAITXCV-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate

methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate (PubChem CID 39347648) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
PubChem CID39347648
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Namemethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C19H17NO6S/c1-25-19(22)14-7-9-15(10-8-14)20-18(21)16-17(13-5-3-2-4-6-13)27(23,24)12-11-26-16/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyYYMGLRCBAITXCV-UHFFFAOYSA-N
XLogP2.23
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate (CID 39347648) is methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1.
What is the InChIKey of methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The InChIKey is YYMGLRCBAITXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-25-19(22)14-7-9-15(10-8-14)20-18(21)16-17(13-5-3-2-4-6-13)27(23,24)12-11-26-16/h2-10H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate has a molecular weight of 387.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 39347648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).