benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

C17H15NO5S — CID 54703132

IUPACbenzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCN1C(C(=O)OCc2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-18-15(17(20)23-11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)24(18,21)22/h2-10,19H,11H2,1H3
InChIKeyIIECJFBBCJNBDH-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.29
Rot. Bonds3

About benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 54703132) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID54703132
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Namebenzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCN1C(C(=O)OCc2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-18-15(17(20)23-11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)24(18,21)22/h2-10,19H,11H2,1H3
InChIKeyIIECJFBBCJNBDH-UHFFFAOYSA-N
XLogP2.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1,1-dioxo-4-phenylmethoxy-1λ6,2-benzothiazine-3-carboxamide
CID 141053314
cyclohexyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70382440
methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
N-(1-ethyl-2-pyridinylidene)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54718936
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052
benzyl benzoate
CID 2345
N-(3-ethyl-5-methyl-1,3-thiazol-2-ylidene)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 71316609
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 4-hydroxy-1-methylindole-3-carboxylate
CID 11097978
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 54703132) is benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is CN1C(C(=O)OCc2ccccc2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is IIECJFBBCJNBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-18-15(17(20)23-11-12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)24(18,21)22/h2-10,19H,11H2,1H3.
What are the key properties of benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 54703132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).