[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate

C13H14N2O2S — CID 766589

IUPAC[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CSc2nc3ccccc3n2C1
InChIInChI=1S/C13H14N2O2S/c1-2-12(16)17-9-7-15-11-6-4-3-5-10(11)14-13(15)18-8-9/h3-6,9H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyBRTLDJQVTMWUHY-VIFPVBQESA-N
MW262.33 g/mol
LogP2.46
Rot. Bonds2

About [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate

[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate (PubChem CID 766589) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate
PubChem CID766589
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CSc2nc3ccccc3n2C1
InChIInChI=1S/C13H14N2O2S/c1-2-12(16)17-9-7-15-11-6-4-3-5-10(11)14-13(15)18-8-9/h3-6,9H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyBRTLDJQVTMWUHY-VIFPVBQESA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate?
The IUPAC name of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate (CID 766589) is [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate?
The canonical SMILES for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate is CCC(=O)O[C@@H]1CSc2nc3ccccc3n2C1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate?
The InChIKey is BRTLDJQVTMWUHY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-12(16)17-9-7-15-11-6-4-3-5-10(11)14-13(15)18-8-9/h3-6,9H,2,7-8H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate?
[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate has a molecular weight of 262.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] propanoate is sourced from PubChem (CID 766589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).