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

C24H23ClN2O5S — CID 67209690

IUPAC3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C24H23ClN2O5S/c1-32-22(30)11-12-27(24-26-20(15-33-24)18-9-5-6-10-19(18)25)23(31)17(14-21(28)29)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,28,29)
InChIKeyOMSOSNSLVHNPEV-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.69
Rot. Bonds10

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

3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid (PubChem CID 67209690) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
PubChem CID67209690
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C24H23ClN2O5S/c1-32-22(30)11-12-27(24-26-20(15-33-24)18-9-5-6-10-19(18)25)23(31)17(14-21(28)29)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,28,29)
InChIKeyOMSOSNSLVHNPEV-UHFFFAOYSA-N
XLogP4.69
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid (CID 67209690) is 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid is COC(=O)CCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The InChIKey is OMSOSNSLVHNPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-32-22(30)11-12-27(24-26-20(15-33-24)18-9-5-6-10-19(18)25)23(31)17(14-21(28)29)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,28,29).
What are the key properties of 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid has a molecular weight of 486.98 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).