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

C20H16Cl2N2O3S — CID 75181330

IUPAC3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c21-15-7-6-13(9-16(15)22)17-11-28-20(23-17)24-19(27)14(10-18(25)26)8-12-4-2-1-3-5-12/h1-7,9,11,14H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyXVIOMHOKHBXLJQ-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.39
Rot. Bonds7

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

3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 75181330) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID75181330
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c21-15-7-6-13(9-16(15)22)17-11-28-20(23-17)24-19(27)14(10-18(25)26)8-12-4-2-1-3-5-12/h1-7,9,11,14H,8,10H2,(H,25,26)(H,23,24,27)
InChIKeyXVIOMHOKHBXLJQ-UHFFFAOYSA-N
XLogP5.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156849633
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807
3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87311038
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87391069
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
2-ethyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)butanamide
CID 110441776
3-(benzenesulfonyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18560857

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 75181330) is 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XVIOMHOKHBXLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c21-15-7-6-13(9-16(15)22)17-11-28-20(23-17)24-19(27)14(10-18(25)26)8-12-4-2-1-3-5-12/h1-7,9,11,14H,8,10H2,(H,25,26)(H,23,24,27).
What are the key properties of 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 435.33 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 75181330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).