ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate

C7H9N3O2S — CID 45089512

IUPACethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(NC#N)=N1
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyDRUHETPHWSXYAX-YFKPBYRVSA-N
MW199.23 g/mol
LogP0.09
Rot. Bonds2

About ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 45089512) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID45089512
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Nameethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(NC#N)=N1
InChIInChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyDRUHETPHWSXYAX-YFKPBYRVSA-N
XLogP0.09
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate 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

Ethyl 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 343855
Methyl 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 19385522
Ethyl (2z,4r)-2-(Sulfamoylimino)-1,3-Thiazolidine-4-Carboxylate
CID 137347900
Ethyl 2-(sulfamoylamino)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 139033247
N-Cyano-4-ethoxycarbonyl-thiazolidin-2-imine
CID 580908
Ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89024766
Ethyl 2-amino-5-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89272039
Ethyl 2-acetamido-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 5199406
Ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate
CID 61498975
Ethyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61498977
Ethyl 2-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 61499027
Methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]propanoate
CID 80489750

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 45089512) is ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@H]1CSC(NC#N)=N1.
What is the InChIKey of ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is DRUHETPHWSXYAX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-2-12-6(11)5-3-13-7(10-5)9-4-8/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 199.23 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(cyanoamino)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45089512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).