3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

C17H16ClFN2O4S — CID 120531633

IUPAC3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cnc(C2CCCO2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-10-4-3-9(6-11(10)19)12(7-15(22)23)21-16(24)14-8-20-17(26-14)13-2-1-5-25-13/h3-4,6,8,12-13H,1-2,5,7H2,(H,21,24)(H,22,23)
InChIKeyVZHCULZYKILLCD-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.73
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 120531633) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID120531633
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cnc(C2CCCO2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-10-4-3-9(6-11(10)19)12(7-15(22)23)21-16(24)14-8-20-17(26-14)13-2-1-5-25-13/h3-4,6,8,12-13H,1-2,5,7H2,(H,21,24)(H,22,23)
InChIKeyVZHCULZYKILLCD-UHFFFAOYSA-N
XLogP3.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 120531633) is 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cnc(C2CCCO2)s1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is VZHCULZYKILLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-10-4-3-9(6-11(10)19)12(7-15(22)23)21-16(24)14-8-20-17(26-14)13-2-1-5-25-13/h3-4,6,8,12-13H,1-2,5,7H2,(H,21,24)(H,22,23).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 398.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).