ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate

C13H19N3O3S — CID 80569352

IUPACethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCC(=O)NC2CC2)n1
InChIInChI=1S/C13H19N3O3S/c1-2-19-12(18)10-8-20-13(16-10)14-7-3-4-11(17)15-9-5-6-9/h8-9H,2-7H2,1H3,(H,14,16)(H,15,17)
InChIKeyPVQSPJOXAZEPDL-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.79
Rot. Bonds8

About ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 80569352) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID80569352
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCC(=O)NC2CC2)n1
InChIInChI=1S/C13H19N3O3S/c1-2-19-12(18)10-8-20-13(16-10)14-7-3-4-11(17)15-9-5-6-9/h8-9H,2-7H2,1H3,(H,14,16)(H,15,17)
InChIKeyPVQSPJOXAZEPDL-UHFFFAOYSA-N
XLogP1.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate (CID 80569352) is ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCCC(=O)NC2CC2)n1.
What is the InChIKey of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is PVQSPJOXAZEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-19-12(18)10-8-20-13(16-10)14-7-3-4-11(17)15-9-5-6-9/h8-9H,2-7H2,1H3,(H,14,16)(H,15,17).
What are the key properties of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).