methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate

C16H17FN2O3S — CID 52876212

IUPACmethyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H17FN2O3S/c1-16(2,15(21)22-3)19-14(20)12-9-18-13(23-12)8-10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyNYRAYGSAGZKZEN-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate

methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate (PubChem CID 52876212) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate
PubChem CID52876212
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H17FN2O3S/c1-16(2,15(21)22-3)19-14(20)12-9-18-13(23-12)8-10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyNYRAYGSAGZKZEN-UHFFFAOYSA-N
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate (CID 52876212) is methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate?
The InChIKey is NYRAYGSAGZKZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-16(2,15(21)22-3)19-14(20)12-9-18-13(23-12)8-10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 52876212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).