2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

C23H23Cl2FN2O2S — CID 156848951

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O2S/c1-13(2)8-20-21(15-6-7-18(24)19(25)11-15)28-23(31-20)27-12-16(22(29)30)9-14-4-3-5-17(26)10-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyUHULTFUMFWSIKW-UHFFFAOYSA-N
MW481.42 g/mol
LogP6.81
Rot. Bonds9

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 156848951) has the molecular formula C23H23Cl2FN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
PubChem CID156848951
Molecular FormulaC23H23Cl2FN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.08
IUPAC Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O2S/c1-13(2)8-20-21(15-6-7-18(24)19(25)11-15)28-23(31-20)27-12-16(22(29)30)9-14-4-3-5-17(26)10-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyUHULTFUMFWSIKW-UHFFFAOYSA-N
XLogP6.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (CID 156848951) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is CC(C)Cc1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is UHULTFUMFWSIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O2S/c1-13(2)8-20-21(15-6-7-18(24)19(25)11-15)28-23(31-20)27-12-16(22(29)30)9-14-4-3-5-17(26)10-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 481.42 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 156848951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).