methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate

C10H12F3N3O4S — CID 5303301

IUPACmethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCOC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-3-20-8(18)16-9(6(17)19-2,10(11,12)13)15-7-14-4-5-21-7/h4-5H,3H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyIVXVNDKZBKDPOE-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.73
Rot. Bonds5

About methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate

methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 5303301) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID5303301
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCOC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-3-20-8(18)16-9(6(17)19-2,10(11,12)13)15-7-14-4-5-21-7/h4-5H,3H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyIVXVNDKZBKDPOE-UHFFFAOYSA-N
XLogP1.73
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.73
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-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate (CID 5303301) is methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate is CCOC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is IVXVNDKZBKDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-3-20-8(18)16-9(6(17)19-2,10(11,12)13)15-7-14-4-5-21-7/h4-5H,3H2,1-2H3,(H,14,15)(H,16,18).
What are the key properties of methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate?
methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 327.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 5303301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).