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

C21H20ClN3O3S — CID 11524783

IUPAC2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
SMILESCCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H20ClN3O3S/c1-2-25(21-24-18(13-29-21)15-7-9-17(22)10-8-15)12-14-3-5-16(6-4-14)20(28)23-11-19(26)27/h3-10,13H,2,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyOZYQWDPUCWHYPO-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.30
Rot. Bonds8

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

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 11524783) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
PubChem CID11524783
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
SMILESCCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H20ClN3O3S/c1-2-25(21-24-18(13-29-21)15-7-9-17(22)10-8-15)12-14-3-5-16(6-4-14)20(28)23-11-19(26)27/h3-10,13H,2,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyOZYQWDPUCWHYPO-UHFFFAOYSA-N
XLogP4.30
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 67489195
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
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
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23792025
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid (CID 11524783) is 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid is CCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is OZYQWDPUCWHYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-2-25(21-24-18(13-29-21)15-7-9-17(22)10-8-15)12-14-3-5-16(6-4-14)20(28)23-11-19(26)27/h3-10,13H,2,11-12H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 429.93 g/mol, XLogP of 4.30, 8 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]-ethylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 11524783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).