N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide

C7H7N3O2S — CID 130649631

IUPACN-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide
SMILESN#CCCNC(=O)c1csc(=O)[nH]1
InChIInChI=1S/C7H7N3O2S/c8-2-1-3-9-6(11)5-4-13-7(12)10-5/h4H,1,3H2,(H,9,11)(H,10,12)
InChIKeyLPKPZCRXXABHEP-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.08
Rot. Bonds3

About N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide

N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide (PubChem CID 130649631) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide
PubChem CID130649631
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC NameN-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide
SMILESN#CCCNC(=O)c1csc(=O)[nH]1
InChIInChI=1S/C7H7N3O2S/c8-2-1-3-9-6(11)5-4-13-7(12)10-5/h4H,1,3H2,(H,9,11)(H,10,12)
InChIKeyLPKPZCRXXABHEP-UHFFFAOYSA-N
XLogP0.08
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide (CID 130649631) is N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide is N#CCCNC(=O)c1csc(=O)[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide?
The InChIKey is LPKPZCRXXABHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c8-2-1-3-9-6(11)5-4-13-7(12)10-5/h4H,1,3H2,(H,9,11)(H,10,12).
What are the key properties of N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide?
N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide has a molecular weight of 197.22 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-oxo-3H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 130649631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).