3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

C15H17ClN2O2S — CID 103487480

IUPAC3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H17ClN2O2S/c1-10(11-3-5-12(16)6-4-11)18(2)15-17-13(9-21-15)7-8-14(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyZBNZEJDMBDXTSX-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.01
Rot. Bonds6

About 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487480) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487480
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H17ClN2O2S/c1-10(11-3-5-12(16)6-4-11)18(2)15-17-13(9-21-15)7-8-14(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyZBNZEJDMBDXTSX-UHFFFAOYSA-N
XLogP4.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]acetate
CID 80574854
4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 83156958
3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103488756
N-[1-(4-chlorophenyl)ethyl]-4-[1-(ethylamino)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 64542556
3-[2-(4-methoxy-N-methylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103486807
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
[4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-5-yl]methanol
CID 80693639
N-[4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 134001362
3-[2-[ethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486550
4-(3-aminopropyl)-N-methyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 83886105
3-[2-[ethyl(propyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486149
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103487480) is 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is CC(c1ccc(Cl)cc1)N(C)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ZBNZEJDMBDXTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10(11-3-5-12(16)6-4-11)18(2)15-17-13(9-21-15)7-8-14(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 324.83 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).