methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C18H15ClFNO5S — CID 53094613

IUPACmethyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cc(C)c(Cl)cc2OC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C18H15ClFNO5S/c1-10-6-13(15(25-2)8-12(10)19)21-9-17(18(22)26-3)27(23,24)16-5-4-11(20)7-14(16)21/h4-9H,1-3H3
InChIKeyBCIMZGTYIHVLND-UHFFFAOYSA-N
MW411.84 g/mol
LogP3.74
Rot. Bonds3

About methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 53094613) has the molecular formula C18H15ClFNO5S and a molecular weight of 411.84 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID53094613
Molecular FormulaC18H15ClFNO5S
Molecular Weight411.84 g/mol
Exact Mass411.03
IUPAC Namemethyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2cc(C)c(Cl)cc2OC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C18H15ClFNO5S/c1-10-6-13(15(25-2)8-12(10)19)21-9-17(18(22)26-3)27(23,24)16-5-4-11(20)7-14(16)21/h4-9H,1-3H3
InChIKeyBCIMZGTYIHVLND-UHFFFAOYSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 53094613) is methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2cc(C)c(Cl)cc2OC)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is BCIMZGTYIHVLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO5S/c1-10-6-13(15(25-2)8-12(10)19)21-9-17(18(22)26-3)27(23,24)16-5-4-11(20)7-14(16)21/h4-9H,1-3H3.
What are the key properties of methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 53094613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).