ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate

C12H16F3N3O4S — CID 2729812

IUPACethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCCOC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-3-6-22-10(20)18-11(12(13,14)15,8(19)21-4-2)17-9-16-5-7-23-9/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyIWDXMTIYHYXRBA-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.51
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate

ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 2729812) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID2729812
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCCOC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-3-6-22-10(20)18-11(12(13,14)15,8(19)21-4-2)17-9-16-5-7-23-9/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyIWDXMTIYHYXRBA-UHFFFAOYSA-N
XLogP2.51
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.51
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 ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate (CID 2729812) is ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate is CCCOC(=O)NC(Nc1nccs1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is IWDXMTIYHYXRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-3-6-22-10(20)18-11(12(13,14)15,8(19)21-4-2)17-9-16-5-7-23-9/h5,7H,3-4,6H2,1-2H3,(H,16,17)(H,18,20).
What are the key properties of ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 355.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 2729812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).