3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

C23H21ClN2O3S — CID 67210175

IUPAC3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28)
InChIKeyNULLUWBNCBXYLI-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.29
Rot. Bonds8

About 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 67210175) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID67210175
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28)
InChIKeyNULLUWBNCBXYLI-UHFFFAOYSA-N
XLogP5.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 67210175) is 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1.
What is the InChIKey of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is NULLUWBNCBXYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28).
What are the key properties of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 440.95 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).