ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

C15H20F3N3O3S — CID 4084659

IUPACethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3S/c1-3-11(22)20-14(15(16,17)18,12(23)24-4-2)21-13-19-9-7-5-6-8-10(9)25-13/h3-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyOQUWJEFZWZDTLK-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 4084659) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID4084659
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Nameethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3S/c1-3-11(22)20-14(15(16,17)18,12(23)24-4-2)21-13-19-9-7-5-6-8-10(9)25-13/h3-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyOQUWJEFZWZDTLK-UHFFFAOYSA-N
XLogP2.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 4084659) is ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is CCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is OQUWJEFZWZDTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S/c1-3-11(22)20-14(15(16,17)18,12(23)24-4-2)21-13-19-9-7-5-6-8-10(9)25-13/h3-8H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 379.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 4084659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).