[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C19H18N2O3S2 — CID 7716092

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H18N2O3S2/c1-21(2)18(23)17(13-8-4-3-5-9-13)24-16(22)12-25-19-20-14-10-6-7-11-15(14)26-19/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyKNOZCBSRNHNMLW-KRWDZBQOSA-N
MW386.50 g/mol
LogP3.76
Rot. Bonds6

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 7716092) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID7716092
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCN(C)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H18N2O3S2/c1-21(2)18(23)17(13-8-4-3-5-9-13)24-16(22)12-25-19-20-14-10-6-7-11-15(14)26-19/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyKNOZCBSRNHNMLW-KRWDZBQOSA-N
XLogP3.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899054
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16572959
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
[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)methyl]-N-methylacetamide
CID 7465381

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 7716092) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CN(C)C(=O)[C@@H](OC(=O)CSc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is KNOZCBSRNHNMLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-21(2)18(23)17(13-8-4-3-5-9-13)24-16(22)12-25-19-20-14-10-6-7-11-15(14)26-19/h3-11,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 386.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7716092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).