4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid

C23H23ClN2O3S — CID 2194734

IUPAC4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid
SMILESCCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1
InChIInChI=1S/C23H23ClN2O3S/c1-3-5-6-20(27)26(18-13-9-16(10-14-18)22(28)29)23-25-21(19(4-2)30-23)15-7-11-17(24)12-8-15/h7-14H,3-6H2,1-2H3,(H,28,29)
InChIKeyHVWLSDCKJPYKLH-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.58
Rot. Bonds8

About 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid

4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid (PubChem CID 2194734) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid
PubChem CID2194734
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid
SMILESCCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1
InChIInChI=1S/C23H23ClN2O3S/c1-3-5-6-20(27)26(18-13-9-16(10-14-18)22(28)29)23-25-21(19(4-2)30-23)15-7-11-17(24)12-8-15/h7-14H,3-6H2,1-2H3,(H,28,29)
InChIKeyHVWLSDCKJPYKLH-UHFFFAOYSA-N
XLogP6.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(4-Chlorophenyl)-2-(diphenylamino)thiazol-5-yl)acetic acid
CID 16660290
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
4-[[4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-yl](propionyl)amino]benzoic acid
CID 1313486
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic Acid
CID 2384167
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid hydrobromide
CID 2877404
2-(4-(4-Chlorophenyl)-2-(p-tolylamino)thiazol-5-yl)acetic acid
CID 15422467
4-[[5-(Carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 15991495
2-(2-Benzamido-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 39200227
Methyl 4-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino}benzoate
CID 1027581
4-[Butyryl(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 1319728
4-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)(3-phenylpropanoyl)amino]benzoic acid
CID 1319878
3-{[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 702442

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid (CID 2194734) is 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid is CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid?
The InChIKey is HVWLSDCKJPYKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-3-5-6-20(27)26(18-13-9-16(10-14-18)22(28)29)23-25-21(19(4-2)30-23)15-7-11-17(24)12-8-15/h7-14H,3-6H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid?
4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid has a molecular weight of 442.97 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid is sourced from PubChem (CID 2194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).