ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

C14H18FNO4S — CID 24747526

IUPACethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C14H18FNO4S/c1-4-20-14(17)8-12-11-7-10(15)5-6-13(11)21(18,19)16(12)9(2)3/h5-7,9,12H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyBDWILFUIWCBAAF-LBPRGKRZSA-N
MW315.37 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate

ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747526) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747526
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nameethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C
InChIInChI=1S/C14H18FNO4S/c1-4-20-14(17)8-12-11-7-10(15)5-6-13(11)21(18,19)16(12)9(2)3/h5-7,9,12H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyBDWILFUIWCBAAF-LBPRGKRZSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate (CID 24747526) is ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C.
What is the InChIKey of ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is BDWILFUIWCBAAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-4-20-14(17)8-12-11-7-10(15)5-6-13(11)21(18,19)16(12)9(2)3/h5-7,9,12H,4,8H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate?
ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 315.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).