2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

C22H23ClN2O2S — CID 156849698

IUPAC2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-14(2)20-19(16-8-10-18(23)11-9-16)25-22(28-20)24-13-17(21(26)27)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyBQHGEBUMJKQLAT-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.94
Rot. Bonds8

About 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849698) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849698
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-14(2)20-19(16-8-10-18(23)11-9-16)25-22(28-20)24-13-17(21(26)27)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyBQHGEBUMJKQLAT-UHFFFAOYSA-N
XLogP5.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid with MolForge

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Related Compounds

Thiazole-5-acetic acid, 2-benzylamino-4-(p-chlorophenyl)-
CID 3054243
5-Thiazoleacetic acid, 4-(4-chlorophenyl)-2-(phenylamino)-
CID 184853
2-Amino-4-(4-chlorophenyl)thiazole-5-acetic acid
CID 198256
2-{2-[(2-Chlorophenyl)amino]-4-phenyl-1,3-thiazol-5-YL}acetic acid
CID 770921
2-(2-(4-Chlorophenylamino)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 3145377
2-(4-(4-Chlorophenyl)-2-(p-tolylamino)thiazol-5-yl)acetic acid
CID 15422467
2-(2-Benzamido-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 39200227
2-(4-(4-Chlorophenyl)-2-(phenethylamino)thiazol-5-yl)acetic acid
CID 46229989
2-(4-(Biphenyl-4-yl)-2-(4-chlorophenylamino)thiazol-5-yl)acetic acid
CID 46230337
2-(4-(4-Chlorophenyl)-2-(4-(trifluoromethyl)phenylamino)thiazol-5-yl)acetic acid
CID 46230380
2-[4-Chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
CID 72734874
2-[4-(4-chlorophenyl)-2-(cyclohexylamino)-1,3-thiazol-5-yl]acetic Acid
CID 4880083

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849698) is 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)c1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is BQHGEBUMJKQLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-14(2)20-19(16-8-10-18(23)11-9-16)25-22(28-20)24-13-17(21(26)27)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 414.96 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(4-chlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).