[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

C13H12F3N3O3S — CID 156858623

IUPAC[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)C(C[C@H](N)c1nc2ccccc2s1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)12(21)22-8(10(18)20)5-6(17)11-19-7-3-1-2-4-9(7)23-11/h1-4,6,8H,5,17H2,(H2,18,20)/t6-,8?/m0/s1
InChIKeyPUPYNNSAMQXTFK-UUEFVBAFSA-N
MW347.32 g/mol
LogP1.65
Rot. Bonds5

About [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156858623) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
PubChem CID156858623
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)C(C[C@H](N)c1nc2ccccc2s1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c14-13(15,16)12(21)22-8(10(18)20)5-6(17)11-19-7-3-1-2-4-9(7)23-11/h1-4,6,8H,5,17H2,(H2,18,20)/t6-,8?/m0/s1
InChIKeyPUPYNNSAMQXTFK-UUEFVBAFSA-N
XLogP1.65
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
2-(1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 90852481
2-(1,3-benzothiazol-2-yl)-2-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 91510953
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 24699449
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683

Frequently Asked Questions

What is the IUPAC name of [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (CID 156858623) is [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is NC(=O)C(C[C@H](N)c1nc2ccccc2s1)OC(=O)C(F)(F)F.
What is the InChIKey of [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PUPYNNSAMQXTFK-UUEFVBAFSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c14-13(15,16)12(21)22-8(10(18)20)5-6(17)11-19-7-3-1-2-4-9(7)23-11/h1-4,6,8H,5,17H2,(H2,18,20)/t6-,8?/m0/s1.
What are the key properties of [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 347.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156858623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).