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

C18H18ClNO7S — CID 10670178

IUPAC2-[(3-chloro-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)c1Cl)C2=O
InChIInChI=1S/C18H18ClNO7S/c1-9(2)12-6-11(25-4)7-14-15(12)17(21)20(28(14,23)24)8-26-13-5-10(3)27-18(22)16(13)19/h5-7,9H,8H2,1-4H3
InChIKeyPEVIQIXPBCSXTR-UHFFFAOYSA-N
MW427.86 g/mol
LogP2.91
Rot. Bonds5

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

2-[(3-chloro-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10670178) has the molecular formula C18H18ClNO7S and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[(3-chloro-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-chloro-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10670178
Molecular FormulaC18H18ClNO7S
Molecular Weight427.86 g/mol
Exact Mass427.05
IUPAC Name2-[(3-chloro-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)c1Cl)C2=O
InChIInChI=1S/C18H18ClNO7S/c1-9(2)12-6-11(25-4)7-14-15(12)17(21)20(28(14,23)24)8-26-13-5-10(3)27-18(22)16(13)19/h5-7,9H,8H2,1-4H3
InChIKeyPEVIQIXPBCSXTR-UHFFFAOYSA-N
XLogP2.91
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-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-chloro-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10670178) is 2-[(3-chloro-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-chloro-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-chloro-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)c1Cl)C2=O.
What is the InChIKey of 2-[(3-chloro-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is PEVIQIXPBCSXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO7S/c1-9(2)12-6-11(25-4)7-14-15(12)17(21)20(28(14,23)24)8-26-13-5-10(3)27-18(22)16(13)19/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-[(3-chloro-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(3-chloro-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 427.86 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-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 10670178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).