methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate

C14H14F3N3O5S — CID 87432512

IUPACmethyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate
SMILESCOC(=O)C(C)N(S)C(=O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C14H14F3N3O5S/c1-7(12(21)23-2)20(26)13(22)18-11-10-8(24-6-14(15,16)17)4-3-5-9(10)25-19-11/h3-5,7,26H,6H2,1-2H3,(H,18,19,22)
InChIKeyQKTXEVVNIDVQPF-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate

methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate (PubChem CID 87432512) has the molecular formula C14H14F3N3O5S and a molecular weight of 393.34 g/mol. Its IUPAC name is methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate
PubChem CID87432512
Molecular FormulaC14H14F3N3O5S
Molecular Weight393.34 g/mol
Exact Mass393.06
IUPAC Namemethyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate
SMILESCOC(=O)C(C)N(S)C(=O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C14H14F3N3O5S/c1-7(12(21)23-2)20(26)13(22)18-11-10-8(24-6-14(15,16)17)4-3-5-9(10)25-19-11/h3-5,7,26H,6H2,1-2H3,(H,18,19,22)
InChIKeyQKTXEVVNIDVQPF-UHFFFAOYSA-N
XLogP3.01
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate?
The IUPAC name of methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate (CID 87432512) is methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate?
The canonical SMILES for methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate is COC(=O)C(C)N(S)C(=O)Nc1noc2cccc(OCC(F)(F)F)c12.
What is the InChIKey of methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate?
The InChIKey is QKTXEVVNIDVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5S/c1-7(12(21)23-2)20(26)13(22)18-11-10-8(24-6-14(15,16)17)4-3-5-9(10)25-19-11/h3-5,7,26H,6H2,1-2H3,(H,18,19,22).
What are the key properties of methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate?
methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate has a molecular weight of 393.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate is sourced from PubChem (CID 87432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).