ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate

C15H19N3O4S2 — CID 22971197

IUPACethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)C)o2)s1
InChIInChI=1S/C15H19N3O4S2/c1-4-21-13(20)5-11(19)18-15-17-7-14(24-15)23-8-12-16-6-10(22-12)9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyMIIDFQUUKIHVBV-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.44
Rot. Bonds8

About ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate

ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 22971197) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate
PubChem CID22971197
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Nameethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)C)o2)s1
InChIInChI=1S/C15H19N3O4S2/c1-4-21-13(20)5-11(19)18-15-17-7-14(24-15)23-8-12-16-6-10(22-12)9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyMIIDFQUUKIHVBV-UHFFFAOYSA-N
XLogP3.44
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate (CID 22971197) is ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate is CCOC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)C)o2)s1.
What is the InChIKey of ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is MIIDFQUUKIHVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-4-21-13(20)5-11(19)18-15-17-7-14(24-15)23-8-12-16-6-10(22-12)9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate?
ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 369.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 22971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).