4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol

C24H22N2O2S — CID 72706995

IUPAC4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESCOc1ccc(-c2nc(NCc3ccc(O)cc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)29-24(26-23)25-16-18-7-11-20(27)12-8-18/h2-14,27H,15-16H2,1H3,(H,25,26)
InChIKeyYAJBWIQKOFSUJR-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.73
Rot. Bonds7

About 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol

4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol (PubChem CID 72706995) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol
PubChem CID72706995
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESCOc1ccc(-c2nc(NCc3ccc(O)cc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-28-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)29-24(26-23)25-16-18-7-11-20(27)12-8-18/h2-14,27H,15-16H2,1H3,(H,25,26)
InChIKeyYAJBWIQKOFSUJR-UHFFFAOYSA-N
XLogP5.73
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol (CID 72706995) is 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol is COc1ccc(-c2nc(NCc3ccc(O)cc3)sc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The InChIKey is YAJBWIQKOFSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-28-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)29-24(26-23)25-16-18-7-11-20(27)12-8-18/h2-14,27H,15-16H2,1H3,(H,25,26).
What are the key properties of 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol has a molecular weight of 402.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-benzyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 72706995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).