1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C17H13NO5S — CID 7741492

IUPAC1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C17H13NO5S/c1-9-16(19)18-12-6-10(2-5-15(12)24-9)17(20)23-11-3-4-13-14(7-11)22-8-21-13/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeySCLRIUDEJKMONI-VIFPVBQESA-N
MW343.36 g/mol
LogP3.07
Rot. Bonds2

About 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7741492) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7741492
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2NC1=O
InChIInChI=1S/C17H13NO5S/c1-9-16(19)18-12-6-10(2-5-15(12)24-9)17(20)23-11-3-4-13-14(7-11)22-8-21-13/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeySCLRIUDEJKMONI-VIFPVBQESA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131
N-(1-adamantyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147333
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51156898

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7741492) is 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C[C@@H]1Sc2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2NC1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is SCLRIUDEJKMONI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13NO5S/c1-9-16(19)18-12-6-10(2-5-15(12)24-9)17(20)23-11-3-4-13-14(7-11)22-8-21-13/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).