(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile

C14H11N5OS2 — CID 2417375

IUPAC(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9H,1,7,16H2/t9-/m0/s1
InChIKeySIEZQKVRARXRSN-VIFPVBQESA-N
MW329.41 g/mol
LogP2.22
Rot. Bonds5

About (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile

(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile (PubChem CID 2417375) has the molecular formula C14H11N5OS2 and a molecular weight of 329.41 g/mol. Its IUPAC name is (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile.

Molecular Properties

Compound Name(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
PubChem CID2417375
Molecular FormulaC14H11N5OS2
Molecular Weight329.41 g/mol
Exact Mass329.04
IUPAC Name(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9H,1,7,16H2/t9-/m0/s1
InChIKeySIEZQKVRARXRSN-VIFPVBQESA-N
XLogP2.22
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
CID 2453714
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
CID 47556004
(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
CID 2385594
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile?
The IUPAC name of (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile (CID 2417375) is (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile.
What is the SMILES notation for (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile?
The canonical SMILES for (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile is C=C(N)[C@H](C#N)C(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile?
The InChIKey is SIEZQKVRARXRSN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9H,1,7,16H2/t9-/m0/s1.
What are the key properties of (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile?
(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile has a molecular weight of 329.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile is sourced from PubChem (CID 2417375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).