methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate

C15H19N3O4S2 — CID 87531460

IUPACmethyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIInChI=1S/C15H19N3O4S2/c1-15(2,3)9-6-16-11(22-9)8-23-13-7-17-14(24-13)18-10(19)5-12(20)21-4/h6-7H,5,8H2,1-4H3,(H,17,18,19)
InChIKeyXRKBWRJEEDHDLJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate

methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate (PubChem CID 87531460) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
PubChem CID87531460
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Namemethyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIInChI=1S/C15H19N3O4S2/c1-15(2,3)9-6-16-11(22-9)8-23-13-7-17-14(24-13)18-10(19)5-12(20)21-4/h6-7H,5,8H2,1-4H3,(H,17,18,19)
InChIKeyXRKBWRJEEDHDLJ-UHFFFAOYSA-N
XLogP3.22
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.22
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 methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate (CID 87531460) is methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1.
What is the InChIKey of methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The InChIKey is XRKBWRJEEDHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-15(2,3)9-6-16-11(22-9)8-23-13-7-17-14(24-13)18-10(19)5-12(20)21-4/h6-7H,5,8H2,1-4H3,(H,17,18,19).
What are the key properties of methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate has a molecular weight of 369.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 87531460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).