methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate

C15H16N2O4S2 — CID 9006325

IUPACmethyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3o2)CCS1
InChIInChI=1S/C15H16N2O4S2/c1-20-14(19)12-8-17(6-7-22-12)13(18)9-23-15-16-10-4-2-3-5-11(10)21-15/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyVPRHENVGQYFKMB-LBPRGKRZSA-N
MW352.44 g/mol
LogP2.04
Rot. Bonds4

About methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate (PubChem CID 9006325) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
PubChem CID9006325
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Namemethyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3o2)CCS1
InChIInChI=1S/C15H16N2O4S2/c1-20-14(19)12-8-17(6-7-22-12)13(18)9-23-15-16-10-4-2-3-5-11(10)21-15/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyVPRHENVGQYFKMB-LBPRGKRZSA-N
XLogP2.04
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
methyl (2S)-4-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiomorpholine-2-carboxylate
CID 9474936
methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528752
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 9289141
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 99873258
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122259243
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate (CID 9006325) is methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3o2)CCS1.
What is the InChIKey of methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate?
The InChIKey is VPRHENVGQYFKMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-20-14(19)12-8-17(6-7-22-12)13(18)9-23-15-16-10-4-2-3-5-11(10)21-15/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9006325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).