tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H24N2O3S2 — CID 68711098

IUPACtert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CSc2nc3ccccc3s2)COC1(C)C
InChIInChI=1S/C18H24N2O3S2/c1-17(2,3)23-16(21)20-12(10-22-18(20,4)5)11-24-15-19-13-8-6-7-9-14(13)25-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyOLHGZOXMHHKSPC-LBPRGKRZSA-N
MW380.54 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68711098) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68711098
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Nametert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CSc2nc3ccccc3s2)COC1(C)C
InChIInChI=1S/C18H24N2O3S2/c1-17(2,3)23-16(21)20-12(10-22-18(20,4)5)11-24-15-19-13-8-6-7-9-14(13)25-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyOLHGZOXMHHKSPC-LBPRGKRZSA-N
XLogP4.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67178031
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
(4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)
CID 139958605
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
CID 155774720
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55866145

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68711098) is tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CSc2nc3ccccc3s2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OLHGZOXMHHKSPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-17(2,3)23-16(21)20-12(10-22-18(20,4)5)11-24-15-19-13-8-6-7-9-14(13)25-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68711098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).