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

C18H24N2O5S2 — CID 68716652

IUPACtert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CS(=O)(=O)c2nc3ccccc3s2)COC1(C)C
InChIInChI=1S/C18H24N2O5S2/c1-17(2,3)25-16(21)20-12(10-24-18(20,4)5)11-27(22,23)15-19-13-8-6-7-9-14(13)26-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyGFHXUBQPVAUTBQ-LBPRGKRZSA-N
MW412.53 g/mol
LogP3.44
Rot. Bonds3

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

tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68716652) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68716652
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC Nametert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CS(=O)(=O)c2nc3ccccc3s2)COC1(C)C
InChIInChI=1S/C18H24N2O5S2/c1-17(2,3)25-16(21)20-12(10-24-18(20,4)5)11-27(22,23)15-19-13-8-6-7-9-14(13)26-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyGFHXUBQPVAUTBQ-LBPRGKRZSA-N
XLogP3.44
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-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-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68711098
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
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
(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
ethane;4-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carbaldehyde;2-methoxy-2-methylpropane;2-methyl-1,3-benzothiazole;propanal
CID 143728727
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 N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
CID 25132204
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68716652) is tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CS(=O)(=O)c2nc3ccccc3s2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GFHXUBQPVAUTBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-17(2,3)25-16(21)20-12(10-24-18(20,4)5)11-27(22,23)15-19-13-8-6-7-9-14(13)26-15/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68716652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).