methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

C22H21NO4S — CID 57197521

IUPACmethyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2ccc(C(=O)c3ccccc3)cc2C)CS1
InChIInChI=1S/C22H21NO4S/c1-15-11-17(21(24)16-7-5-4-6-8-16)9-10-19(15)23-12-20(28-14-23)18(13-26-2)22(25)27-3/h4-13H,14H2,1-3H3
InChIKeyBWDBEYFWKWMZEG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (PubChem CID 57197521) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
PubChem CID57197521
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2ccc(C(=O)c3ccccc3)cc2C)CS1
InChIInChI=1S/C22H21NO4S/c1-15-11-17(21(24)16-7-5-4-6-8-16)9-10-19(15)23-12-20(28-14-23)18(13-26-2)22(25)27-3/h4-13H,14H2,1-3H3
InChIKeyBWDBEYFWKWMZEG-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (CID 57197521) is methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)C1=CN(c2ccc(C(=O)c3ccccc3)cc2C)CS1.
What is the InChIKey of methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is BWDBEYFWKWMZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-11-17(21(24)16-7-5-4-6-8-16)9-10-19(15)23-12-20(28-14-23)18(13-26-2)22(25)27-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 395.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57197521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).