methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate

C14H11F4N3O3S — CID 7300840

IUPACmethyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nccs1)C(F)(F)F
InChIInChI=1S/C14H11F4N3O3S/c1-24-11(23)13(14(16,17)18,21-12-19-6-7-25-12)20-10(22)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyJSCGWCQRZPZDGY-ZDUSSCGKSA-N
MW377.32 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate

methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 7300840) has the molecular formula C14H11F4N3O3S and a molecular weight of 377.32 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID7300840
Molecular FormulaC14H11F4N3O3S
Molecular Weight377.32 g/mol
Exact Mass377.05
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nccs1)C(F)(F)F
InChIInChI=1S/C14H11F4N3O3S/c1-24-11(23)13(14(16,17)18,21-12-19-6-7-25-12)20-10(22)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyJSCGWCQRZPZDGY-ZDUSSCGKSA-N
XLogP2.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 52.56
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 methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate (CID 7300840) is methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate is COC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nccs1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is JSCGWCQRZPZDGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11F4N3O3S/c1-24-11(23)13(14(16,17)18,21-12-19-6-7-25-12)20-10(22)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate?
methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 377.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 7300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).