2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid

C27H24ClN3O3S — CID 23852033

IUPAC2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(CN(CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C27H24ClN3O3S/c28-23-12-10-21(11-13-23)24-18-35-27(30-24)31(15-14-19-4-2-1-3-5-19)17-20-6-8-22(9-7-20)26(34)29-16-25(32)33/h1-13,18H,14-17H2,(H,29,34)(H,32,33)
InChIKeySIBYVYBWKRNNND-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.53
Rot. Bonds10

About 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid (PubChem CID 23852033) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
PubChem CID23852033
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(CN(CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C27H24ClN3O3S/c28-23-12-10-21(11-13-23)24-18-35-27(30-24)31(15-14-19-4-2-1-3-5-19)17-20-6-8-22(9-7-20)26(34)29-16-25(32)33/h1-13,18H,14-17H2,(H,29,34)(H,32,33)
InChIKeySIBYVYBWKRNNND-UHFFFAOYSA-N
XLogP5.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
CID 11524783
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775821
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 58675065
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid (CID 23852033) is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(CN(CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid?
The InChIKey is SIBYVYBWKRNNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c28-23-12-10-21(11-13-23)24-18-35-27(30-24)31(15-14-19-4-2-1-3-5-19)17-20-6-8-22(9-7-20)26(34)29-16-25(32)33/h1-13,18H,14-17H2,(H,29,34)(H,32,33).
What are the key properties of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid has a molecular weight of 506.03 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 23852033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).