[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C20H20N2O5S2 — CID 141402792

IUPAC[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@H](c3ccc4c(c3)NC(=O)CS4)C(=O)N2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-12-2-5-15(6-3-12)29(25,26)27-10-14-9-16(20(24)21-14)13-4-7-18-17(8-13)22-19(23)11-28-18/h2-8,14,16H,9-11H2,1H3,(H,21,24)(H,22,23)/t14?,16-/m1/s1
InChIKeyZHOOFSVSJUPARV-BZSJEYESSA-N
MW432.52 g/mol
LogP2.42
Rot. Bonds5

About [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 141402792) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID141402792
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@H](c3ccc4c(c3)NC(=O)CS4)C(=O)N2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-12-2-5-15(6-3-12)29(25,26)27-10-14-9-16(20(24)21-14)13-4-7-18-17(8-13)22-19(23)11-28-18/h2-8,14,16H,9-11H2,1H3,(H,21,24)(H,22,23)/t14?,16-/m1/s1
InChIKeyZHOOFSVSJUPARV-BZSJEYESSA-N
XLogP2.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 141402792) is [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2C[C@H](c3ccc4c(c3)NC(=O)CS4)C(=O)N2)cc1.
What is the InChIKey of [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZHOOFSVSJUPARV-BZSJEYESSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-12-2-5-15(6-3-12)29(25,26)27-10-14-9-16(20(24)21-14)13-4-7-18-17(8-13)22-19(23)11-28-18/h2-8,14,16H,9-11H2,1H3,(H,21,24)(H,22,23)/t14?,16-/m1/s1.
What are the key properties of [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 432.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 141402792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).