ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

C18H19NO5S — CID 24747483

IUPACethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1
InChIInChI=1S/C18H19NO5S/c1-3-24-18(20)12-16-15-9-4-5-10-17(15)25(21,22)19(16)13-7-6-8-14(11-13)23-2/h4-11,16H,3,12H2,1-2H3/t16-/m0/s1
InChIKeyKBXTXMFFBODFKM-INIZCTEOSA-N
MW361.42 g/mol
LogP2.90
Rot. Bonds5

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

ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747483) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747483
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1
InChIInChI=1S/C18H19NO5S/c1-3-24-18(20)12-16-15-9-4-5-10-17(15)25(21,22)19(16)13-7-6-8-14(11-13)23-2/h4-11,16H,3,12H2,1-2H3/t16-/m0/s1
InChIKeyKBXTXMFFBODFKM-INIZCTEOSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747483) is ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is KBXTXMFFBODFKM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-24-18(20)12-16-15-9-4-5-10-17(15)25(21,22)19(16)13-7-6-8-14(11-13)23-2/h4-11,16H,3,12H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 361.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-(3-methoxyphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).