3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid

C21H23Cl2N3O2S — CID 156849723

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccc[nH]2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3O2S/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)25-21(29-18)26(9-7-19(27)28)12-15-4-3-8-24-15/h3-6,8,11,13,24H,7,9-10,12H2,1-2H3,(H,27,28)
InChIKeyHJUUSCWTSFNOIH-UHFFFAOYSA-N
MW452.41 g/mol
LogP6.12
Rot. Bonds9

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid (PubChem CID 156849723) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid
PubChem CID156849723
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccc[nH]2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3O2S/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)25-21(29-18)26(9-7-19(27)28)12-15-4-3-8-24-15/h3-6,8,11,13,24H,7,9-10,12H2,1-2H3,(H,27,28)
InChIKeyHJUUSCWTSFNOIH-UHFFFAOYSA-N
XLogP6.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156848936
2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid
CID 156848943
3-[Benzyl-[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
CID 156848944
3-[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
CID 156849299
3-[(3-Chlorophenyl)methyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849322
2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-5-yl)propanoic acid
CID 156849667
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid
CID 156849968
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-5-yl)propanoic acid
CID 156850226
3-[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
CID 166023318
3-[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-5-ylmethyl)amino]propanoic acid
CID 166023337
3-[Cyclohexylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 166023342

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid (CID 156849723) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccc[nH]2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid?
The InChIKey is HJUUSCWTSFNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)25-21(29-18)26(9-7-19(27)28)12-15-4-3-8-24-15/h3-6,8,11,13,24H,7,9-10,12H2,1-2H3,(H,27,28).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid has a molecular weight of 452.41 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-pyrrol-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 156849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).