2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C23H24N2O6S — CID 10647461

IUPAC2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)N(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C23H24N2O6S/c1-15(2)19-9-17(30-3)10-20-22(19)23(27)25(32(20,28)29)14-31-18-11-21(26)24(13-18)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3
InChIKeyBTDLWWFNSAJLAI-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.86
Rot. Bonds7

About 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10647461) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10647461
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)N(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C23H24N2O6S/c1-15(2)19-9-17(30-3)10-20-22(19)23(27)25(32(20,28)29)14-31-18-11-21(26)24(13-18)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3
InChIKeyBTDLWWFNSAJLAI-UHFFFAOYSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10647461) is 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)N(Cc3ccccc3)C1)C2=O.
What is the InChIKey of 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is BTDLWWFNSAJLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-15(2)19-9-17(30-3)10-20-22(19)23(27)25(32(20,28)29)14-31-18-11-21(26)24(13-18)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 456.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).