methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

C13H17NO4S — CID 24747550

IUPACmethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C13H17NO4S/c1-9(2)14-11(8-13(15)18-3)10-6-4-5-7-12(10)19(14,16)17/h4-7,9,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyUMRSZHIDKRRRNV-NSHDSACASA-N
MW283.35 g/mol
LogP1.70
Rot. Bonds3

About methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747550) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747550
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C13H17NO4S/c1-9(2)14-11(8-13(15)18-3)10-6-4-5-7-12(10)19(14,16)17/h4-7,9,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyUMRSZHIDKRRRNV-NSHDSACASA-N
XLogP1.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (CID 24747550) is methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C.
What is the InChIKey of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is UMRSZHIDKRRRNV-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)14-11(8-13(15)18-3)10-6-4-5-7-12(10)19(14,16)17/h4-7,9,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 283.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).