methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate

C20H18ClNO6S — CID 23612209

IUPACmethyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C20H18ClNO6S/c1-12(2)22-17(20(24)27-3)18(15-6-4-5-7-16(15)29(22,25)26)28-19(23)13-8-10-14(21)11-9-13/h4-12H,1-3H3
InChIKeyDKTHADOLAOSDQV-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate

methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 23612209) has the molecular formula C20H18ClNO6S and a molecular weight of 435.89 g/mol. Its IUPAC name is methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID23612209
Molecular FormulaC20H18ClNO6S
Molecular Weight435.89 g/mol
Exact Mass435.05
IUPAC Namemethyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C20H18ClNO6S/c1-12(2)22-17(20(24)27-3)18(15-6-4-5-7-16(15)29(22,25)26)28-19(23)13-8-10-14(21)11-9-13/h4-12H,1-3H3
InChIKeyDKTHADOLAOSDQV-UHFFFAOYSA-N
XLogP3.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate (CID 23612209) is methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1C(C)C.
What is the InChIKey of methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is DKTHADOLAOSDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6S/c1-12(2)22-17(20(24)27-3)18(15-6-4-5-7-16(15)29(22,25)26)28-19(23)13-8-10-14(21)11-9-13/h4-12H,1-3H3.
What are the key properties of methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 435.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 23612209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).