3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid

C28H22Cl3N3O2S — CID 87419439

IUPAC3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid
SMILESC=C=C(NCCC(=O)O)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C28H22Cl3N3O2S/c1-2-25(32-12-11-27(35)36)19-5-9-24(10-6-19)34(16-18-13-22(30)15-23(31)14-18)28-33-26(17-37-28)20-3-7-21(29)8-4-20/h3-10,13-15,17,32H,1,11-12,16H2,(H,35,36)
InChIKeySWXFMMCZPLGUEO-UHFFFAOYSA-N
MW570.93 g/mol
LogP8.30
Rot. Bonds10

About 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid

3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid (PubChem CID 87419439) has the molecular formula C28H22Cl3N3O2S and a molecular weight of 570.93 g/mol. Its IUPAC name is 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid
PubChem CID87419439
Molecular FormulaC28H22Cl3N3O2S
Molecular Weight570.93 g/mol
Exact Mass569.05
IUPAC Name3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid
SMILESC=C=C(NCCC(=O)O)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C28H22Cl3N3O2S/c1-2-25(32-12-11-27(35)36)19-5-9-24(10-6-19)34(16-18-13-22(30)15-23(31)14-18)28-33-26(17-37-28)20-3-7-21(29)8-4-20/h3-10,13-15,17,32H,1,11-12,16H2,(H,35,36)
InChIKeySWXFMMCZPLGUEO-UHFFFAOYSA-N
XLogP8.30
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.93
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid?
The IUPAC name of 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid (CID 87419439) is 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid?
The canonical SMILES for 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid is C=C=C(NCCC(=O)O)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid?
The InChIKey is SWXFMMCZPLGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N3O2S/c1-2-25(32-12-11-27(35)36)19-5-9-24(10-6-19)34(16-18-13-22(30)15-23(31)14-18)28-33-26(17-37-28)20-3-7-21(29)8-4-20/h3-10,13-15,17,32H,1,11-12,16H2,(H,35,36).
What are the key properties of 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid?
3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid has a molecular weight of 570.93 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-[(3,5-dichlorophenyl)methyl]amino]phenyl]propa-1,2-dienylamino]propanoic acid is sourced from PubChem (CID 87419439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).