[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C20H19NO4S2 — CID 7899054

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO4S2/c1-3-24-15-10-8-14(9-11-15)19(23)13(2)25-18(22)12-26-20-21-16-6-4-5-7-17(16)27-20/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyQZNIKTGQAGTFNS-ZDUSSCGKSA-N
MW401.51 g/mol
LogP4.60
Rot. Bonds8

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 7899054) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID7899054
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO4S2/c1-3-24-15-10-8-14(9-11-15)19(23)13(2)25-18(22)12-26-20-21-16-6-4-5-7-17(16)27-20/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyQZNIKTGQAGTFNS-ZDUSSCGKSA-N
XLogP4.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16572959
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907688
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898959
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7716092
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132329
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46623823
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 7899054) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is QZNIKTGQAGTFNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-3-24-15-10-8-14(9-11-15)19(23)13(2)25-18(22)12-26-20-21-16-6-4-5-7-17(16)27-20/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 401.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).