methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

C15H14F3N3O4S — CID 3236054

IUPACmethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4S/c1-24-12(23)14(15(16,17)18,20-11(22)10-3-2-6-25-10)21-13-19-9(7-26-13)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,19,21)(H,20,22)
InChIKeyGTNAADLPOIZJDC-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.89
Rot. Bonds6

About methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (PubChem CID 3236054) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
PubChem CID3236054
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Namemethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4S/c1-24-12(23)14(15(16,17)18,20-11(22)10-3-2-6-25-10)21-13-19-9(7-26-13)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,19,21)(H,20,22)
InChIKeyGTNAADLPOIZJDC-UHFFFAOYSA-N
XLogP2.89
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (CID 3236054) is methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F.
What is the InChIKey of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The InChIKey is GTNAADLPOIZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-24-12(23)14(15(16,17)18,20-11(22)10-3-2-6-25-10)21-13-19-9(7-26-13)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate has a molecular weight of 389.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 3236054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).