ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

C18H15F3N4O3S — CID 571603

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H15F3N4O3S/c1-2-28-15(27)17(18(19,20)21,24-14(26)11-6-5-9-22-10-11)25-16-23-12-7-3-4-8-13(12)29-16/h3-10H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyWDFLPZGRUIEFJD-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 571603) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
PubChem CID571603
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H15F3N4O3S/c1-2-28-15(27)17(18(19,20)21,24-14(26)11-6-5-9-22-10-11)25-16-23-12-7-3-4-8-13(12)29-16/h3-10H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyWDFLPZGRUIEFJD-UHFFFAOYSA-N
XLogP3.35
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.35
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 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (CID 571603) is ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is WDFLPZGRUIEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-2-28-15(27)17(18(19,20)21,24-14(26)11-6-5-9-22-10-11)25-16-23-12-7-3-4-8-13(12)29-16/h3-10H,2H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 424.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 571603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).