2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C25H23NO8S — CID 10505465

IUPAC2-[(3-benzoyl-6-methyl-2-oxopyran-4-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(COc1cc(C)oc(=O)c1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H23NO8S/c1-14(2)18-11-17(32-4)12-20-21(18)24(28)26(35(20,30)31)13-33-19-10-15(3)34-25(29)22(19)23(27)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3
InChIKeyRXGAHUWYEYOCOO-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.49
Rot. Bonds7

About 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10505465) has the molecular formula C25H23NO8S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10505465
Molecular FormulaC25H23NO8S
Molecular Weight497.53 g/mol
Exact Mass497.11
IUPAC Name2-[(3-benzoyl-6-methyl-2-oxopyran-4-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(COc1cc(C)oc(=O)c1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H23NO8S/c1-14(2)18-11-17(32-4)12-20-21(18)24(28)26(35(20,30)31)13-33-19-10-15(3)34-25(29)22(19)23(27)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3
InChIKeyRXGAHUWYEYOCOO-UHFFFAOYSA-N
XLogP3.49
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10505465) is 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-benzoyl-6-methyl-2-oxopyran-4-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(COc1cc(C)oc(=O)c1C(=O)c1ccccc1)C2=O.
What is the InChIKey of 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is RXGAHUWYEYOCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8S/c1-14(2)18-11-17(32-4)12-20-21(18)24(28)26(35(20,30)31)13-33-19-10-15(3)34-25(29)22(19)23(27)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3.
What are the key properties of 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 497.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10505465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).