[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H15N3O4S2 — CID 7705087

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C18H15N3O4S2/c1-10(17-20-21-18(25-17)13-7-4-8-26-13)24-15(22)9-14-16(23)19-11-5-2-3-6-12(11)27-14/h2-8,10,14H,9H2,1H3,(H,19,23)/t10-,14+/m0/s1
InChIKeyJMPQSFLAGYSEGC-IINYFYTJSA-N
MW401.47 g/mol
LogP3.91
Rot. Bonds5

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7705087) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7705087
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1nnc(-c2cccs2)o1
InChIInChI=1S/C18H15N3O4S2/c1-10(17-20-21-18(25-17)13-7-4-8-26-13)24-15(22)9-14-16(23)19-11-5-2-3-6-12(11)27-14/h2-8,10,14H,9H2,1H3,(H,19,23)/t10-,14+/m0/s1
InChIKeyJMPQSFLAGYSEGC-IINYFYTJSA-N
XLogP3.91
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98857801
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-benzamidoacetate
CID 7696157
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-naphthalen-1-ylacetate
CID 7696095
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,2-diphenylacetate
CID 7699767
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7697587
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705576
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276511
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 7702444
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7715970
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7705087) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is JMPQSFLAGYSEGC-IINYFYTJSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-10(17-20-21-18(25-17)13-7-4-8-26-13)24-15(22)9-14-16(23)19-11-5-2-3-6-12(11)27-14/h2-8,10,14H,9H2,1H3,(H,19,23)/t10-,14+/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 401.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7705087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).