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

C14H17NO4S — CID 24747450

IUPACethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CC1
InChIInChI=1S/C14H17NO4S/c1-2-19-14(16)9-12-11-5-3-4-6-13(11)20(17,18)15(12)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeySZUVXGNBPBUAKD-LBPRGKRZSA-N
MW295.36 g/mol
LogP1.85
Rot. Bonds4

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

ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747450) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747450
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CC1
InChIInChI=1S/C14H17NO4S/c1-2-19-14(16)9-12-11-5-3-4-6-13(11)20(17,18)15(12)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3/t12-/m0/s1
InChIKeySZUVXGNBPBUAKD-LBPRGKRZSA-N
XLogP1.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747450) is ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CC1.
What is the InChIKey of ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is SZUVXGNBPBUAKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-19-14(16)9-12-11-5-3-4-6-13(11)20(17,18)15(12)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).