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

C21H22Cl2N2O2S2 — CID 166023318

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccs2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O2S2/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)24-21(29-18)25(8-7-19(26)27)12-15-4-3-9-28-15/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,26,27)
InChIKeyHHUGDQCRXVLTQE-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.86
Rot. Bonds9

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

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 166023318) has the molecular formula C21H22Cl2N2O2S2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
PubChem CID166023318
Molecular FormulaC21H22Cl2N2O2S2
Molecular Weight469.46 g/mol
Exact Mass468.05
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccs2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O2S2/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)24-21(29-18)25(8-7-19(26)27)12-15-4-3-9-28-15/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,26,27)
InChIKeyHHUGDQCRXVLTQE-UHFFFAOYSA-N
XLogP6.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (CID 166023318) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2cccs2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The InChIKey is HHUGDQCRXVLTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S2/c1-13(2)10-18-20(14-5-6-16(22)17(23)11-14)24-21(29-18)25(8-7-19(26)27)12-15-4-3-9-28-15/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 469.46 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(thiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 166023318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).