methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate

C20H20N2O2S — CID 54167634

IUPACmethyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNCc2ccc(-c3nccs3)cc2)c1
InChIInChI=1S/C20H20N2O2S/c1-24-19(23)12-16-3-2-4-17(11-16)14-21-13-15-5-7-18(8-6-15)20-22-9-10-25-20/h2-11,21H,12-14H2,1H3
InChIKeyOSTSQHOHYDPBSH-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.82
Rot. Bonds7

About methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate

methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate (PubChem CID 54167634) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate
PubChem CID54167634
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNCc2ccc(-c3nccs3)cc2)c1
InChIInChI=1S/C20H20N2O2S/c1-24-19(23)12-16-3-2-4-17(11-16)14-21-13-15-5-7-18(8-6-15)20-22-9-10-25-20/h2-11,21H,12-14H2,1H3
InChIKeyOSTSQHOHYDPBSH-UHFFFAOYSA-N
XLogP3.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate (CID 54167634) is methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNCc2ccc(-c3nccs3)cc2)c1.
What is the InChIKey of methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate?
The InChIKey is OSTSQHOHYDPBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-24-19(23)12-16-3-2-4-17(11-16)14-21-13-15-5-7-18(8-6-15)20-22-9-10-25-20/h2-11,21H,12-14H2,1H3.
What are the key properties of methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate?
methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate has a molecular weight of 352.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 54167634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).