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

C23H23Cl3N2O2S — CID 156849322

IUPAC3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc(Cl)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl3N2O2S/c1-14(2)10-20-22(16-6-7-18(25)19(26)12-16)27-23(31-20)28(9-8-21(29)30)13-15-4-3-5-17(24)11-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,29,30)
InChIKeyNKEADROPAVOPMN-UHFFFAOYSA-N
MW497.88 g/mol
LogP7.45
Rot. Bonds9

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

3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849322) has the molecular formula C23H23Cl3N2O2S and a molecular weight of 497.88 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849322
Molecular FormulaC23H23Cl3N2O2S
Molecular Weight497.88 g/mol
Exact Mass496.05
IUPAC Name3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc(Cl)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl3N2O2S/c1-14(2)10-20-22(16-6-7-18(25)19(26)12-16)27-23(31-20)28(9-8-21(29)30)13-15-4-3-5-17(24)11-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,29,30)
InChIKeyNKEADROPAVOPMN-UHFFFAOYSA-N
XLogP7.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849322) is 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2cccc(Cl)c2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is NKEADROPAVOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O2S/c1-14(2)10-20-22(16-6-7-18(25)19(26)12-16)27-23(31-20)28(9-8-21(29)30)13-15-4-3-5-17(24)11-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 497.88 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).