methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate

C26H24N2O6S — CID 4223397

IUPACmethyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1
InChIInChI=1S/C26H24N2O6S/c1-15-12-19(16(2)28(15)18-10-8-17(9-11-18)26(32)33-3)21(29)14-34-24(30)13-23-25(31)27-20-6-4-5-7-22(20)35-23/h4-12,23H,13-14H2,1-3H3,(H,27,31)
InChIKeyDSRPMKKQDHXERE-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.11
Rot. Bonds7

About methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate (PubChem CID 4223397) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
PubChem CID4223397
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1
InChIInChI=1S/C26H24N2O6S/c1-15-12-19(16(2)28(15)18-10-8-17(9-11-18)26(32)33-3)21(29)14-34-24(30)13-23-25(31)27-20-6-4-5-7-22(20)35-23/h4-12,23H,13-14H2,1-3H3,(H,27,31)
InChIKeyDSRPMKKQDHXERE-UHFFFAOYSA-N
XLogP4.11
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate (CID 4223397) is methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
The InChIKey is DSRPMKKQDHXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-15-12-19(16(2)28(15)18-10-8-17(9-11-18)26(32)33-3)21(29)14-34-24(30)13-23-25(31)27-20-6-4-5-7-22(20)35-23/h4-12,23H,13-14H2,1-3H3,(H,27,31).
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate has a molecular weight of 492.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 4223397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).