4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde

C26H23Cl2N3O2S — CID 142249306

IUPAC4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde
SMILESCC(N)N(Cc1ccc(C=O)cc1)c1nc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cs1
InChIInChI=1S/C26H23Cl2N3O2S/c1-17(29)31(13-18-2-4-19(14-32)5-3-18)26-30-25(16-34-26)21-7-9-22(10-8-21)33-15-20-6-11-23(27)24(28)12-20/h2-12,14,16-17H,13,15,29H2,1H3
InChIKeyFGJIDEAZJKUBLA-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.82
Rot. Bonds9

About 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde

4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde (PubChem CID 142249306) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde
PubChem CID142249306
Molecular FormulaC26H23Cl2N3O2S
Molecular Weight512.46 g/mol
Exact Mass511.09
IUPAC Name4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde
SMILESCC(N)N(Cc1ccc(C=O)cc1)c1nc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cs1
InChIInChI=1S/C26H23Cl2N3O2S/c1-17(29)31(13-18-2-4-19(14-32)5-3-18)26-30-25(16-34-26)21-7-9-22(10-8-21)33-15-20-6-11-23(27)24(28)12-20/h2-12,14,16-17H,13,15,29H2,1H3
InChIKeyFGJIDEAZJKUBLA-UHFFFAOYSA-N
XLogP6.82
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-phenyl-1,3-thiazole
CID 4031287
4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid
CID 23023881
4-[(4-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 91655713
4-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 67317999
4-[(3,4-dichlorophenyl)methoxy]-3-methylbenzaldehyde
CID 23073341
4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 32758569
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 10520099
4-(4-chlorophenyl)-N-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 126070329
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-methylprop-2-en-1-amine
CID 169474704

Frequently Asked Questions

What is the IUPAC name of 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde?
The IUPAC name of 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde (CID 142249306) is 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde.
What is the SMILES notation for 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde?
The canonical SMILES for 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde is CC(N)N(Cc1ccc(C=O)cc1)c1nc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cs1.
What is the InChIKey of 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde?
The InChIKey is FGJIDEAZJKUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S/c1-17(29)31(13-18-2-4-19(14-32)5-3-18)26-30-25(16-34-26)21-7-9-22(10-8-21)33-15-20-6-11-23(27)24(28)12-20/h2-12,14,16-17H,13,15,29H2,1H3.
What are the key properties of 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde?
4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde has a molecular weight of 512.46 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-aminoethyl-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzaldehyde is sourced from PubChem (CID 142249306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).