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

C12H16F3N3O4S — CID 658005

IUPACethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-4-21-8(19)11(12(13,14)15,17-9-16-5-6-23-9)18-10(20)22-7(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyFVJAQTANDABOPG-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.51
Rot. Bonds6

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

ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 658005) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID658005
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-4-21-8(19)11(12(13,14)15,17-9-16-5-6-23-9)18-10(20)22-7(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyFVJAQTANDABOPG-UHFFFAOYSA-N
XLogP2.51
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate (CID 658005) is ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate is CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is FVJAQTANDABOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-4-21-8(19)11(12(13,14)15,17-9-16-5-6-23-9)18-10(20)22-7(2)3/h5-7H,4H2,1-3H3,(H,16,17)(H,18,20).
What are the key properties of ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 355.34 g/mol, XLogP of 2.51, 6 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-(propan-2-yloxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 658005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).