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

C16H16ClNO7S — CID 10573143

IUPAC2-[(4-chloro-5-oxo-2H-furan-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=C(Cl)C(=O)OC1)C2=O
InChIInChI=1S/C16H16ClNO7S/c1-8(2)10-4-9(23-3)5-12-13(10)15(19)18(26(12,21)22)7-25-11-6-24-16(20)14(11)17/h4-5,8H,6-7H2,1-3H3
InChIKeyIXXXHSUZOMBXIY-UHFFFAOYSA-N
MW401.82 g/mol
LogP1.94
Rot. Bonds5

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

2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10573143) has the molecular formula C16H16ClNO7S and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10573143
Molecular FormulaC16H16ClNO7S
Molecular Weight401.82 g/mol
Exact Mass401.03
IUPAC Name2-[(4-chloro-5-oxo-2H-furan-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=C(Cl)C(=O)OC1)C2=O
InChIInChI=1S/C16H16ClNO7S/c1-8(2)10-4-9(23-3)5-12-13(10)15(19)18(26(12,21)22)7-25-11-6-24-16(20)14(11)17/h4-5,8H,6-7H2,1-3H3
InChIKeyIXXXHSUZOMBXIY-UHFFFAOYSA-N
XLogP1.94
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10573143) is 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-chloro-5-oxo-2H-furan-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=C(Cl)C(=O)OC1)C2=O.
What is the InChIKey of 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is IXXXHSUZOMBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO7S/c1-8(2)10-4-9(23-3)5-12-13(10)15(19)18(26(12,21)22)7-25-11-6-24-16(20)14(11)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 401.82 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10573143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).