cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate

C20H16N2O2S — CID 7951945

IUPACcyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)OCC#N)cc1
InChIInChI=1S/C20H16N2O2S/c1-14-7-9-15(10-8-14)19-17(13-18(23)24-12-11-21)22-20(25-19)16-5-3-2-4-6-16/h2-10H,12-13H2,1H3
InChIKeyJVYRRBAPNNWQIT-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.39
Rot. Bonds5

About cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate

cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate (PubChem CID 7951945) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
PubChem CID7951945
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Namecyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)OCC#N)cc1
InChIInChI=1S/C20H16N2O2S/c1-14-7-9-15(10-8-14)19-17(13-18(23)24-12-11-21)22-20(25-19)16-5-3-2-4-6-16/h2-10H,12-13H2,1H3
InChIKeyJVYRRBAPNNWQIT-UHFFFAOYSA-N
XLogP4.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
CID 7901017
N',N'-dimethyl-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetohydrazide
CID 9164043
N-(4-fluorophenyl)-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
CID 7947323
2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 26213278
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
[2-(3-methylphenyl)-5-phenyl-1,3-thiazol-4-yl]methanamine
CID 64716446
methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494
4-benzyl-2,5-diphenyl-1,3-thiazole
CID 46862429
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
1-[2-(4-bromophenyl)-5-phenyl-1,3-thiazol-4-yl]-N-methylmethanamine
CID 64716452
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate (CID 7951945) is cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate is Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The InChIKey is JVYRRBAPNNWQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-14-7-9-15(10-8-14)19-17(13-18(23)24-12-11-21)22-20(25-19)16-5-3-2-4-6-16/h2-10H,12-13H2,1H3.
What are the key properties of cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate has a molecular weight of 348.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7951945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).