methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate

C15H14F3N3O4S — CID 86603186

IUPACmethyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(CO)c1cnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H14F3N3O4S/c1-25-12(23)10(7-22)11-6-19-14(26-11)21-13(24)20-9-4-2-3-8(5-9)15(16,17)18/h2-6,10,22H,7H2,1H3,(H2,19,20,21,24)
InChIKeyKCTMPJXNPKTWLR-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.05
Rot. Bonds5

About methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate

methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate (PubChem CID 86603186) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate
PubChem CID86603186
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Namemethyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(CO)c1cnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H14F3N3O4S/c1-25-12(23)10(7-22)11-6-19-14(26-11)21-13(24)20-9-4-2-3-8(5-9)15(16,17)18/h2-6,10,22H,7H2,1H3,(H2,19,20,21,24)
InChIKeyKCTMPJXNPKTWLR-UHFFFAOYSA-N
XLogP3.05
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate (CID 86603186) is methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate is COC(=O)C(CO)c1cnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate?
The InChIKey is KCTMPJXNPKTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-25-12(23)10(7-22)11-6-19-14(26-11)21-13(24)20-9-4-2-3-8(5-9)15(16,17)18/h2-6,10,22H,7H2,1H3,(H2,19,20,21,24).
What are the key properties of methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate?
methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate has a molecular weight of 389.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 86603186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).