tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate

C18H21NO5S2 — CID 155774720

IUPACtert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nc3ccccc3s2)OC(=O)O1
InChIInChI=1S/C18H21NO5S2/c1-18(2,3)24-15(20)9-11-8-12(23-17(21)22-11)10-25-16-19-13-6-4-5-7-14(13)26-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyKJXBYBWEKXORRV-NEPJUHHUSA-N
MW395.50 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate (PubChem CID 155774720) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
PubChem CID155774720
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Nametert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nc3ccccc3s2)OC(=O)O1
InChIInChI=1S/C18H21NO5S2/c1-18(2,3)24-15(20)9-11-8-12(23-17(21)22-11)10-25-16-19-13-6-4-5-7-14(13)26-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyKJXBYBWEKXORRV-NEPJUHHUSA-N
XLogP4.41
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate (CID 155774720) is tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CSc2nc3ccccc3s2)OC(=O)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate?
The InChIKey is KJXBYBWEKXORRV-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-18(2,3)24-15(20)9-11-8-12(23-17(21)22-11)10-25-16-19-13-6-4-5-7-14(13)26-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 155774720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).