methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate

C19H16N2O2S — CID 11975542

IUPACmethyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(C#N)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C19H16N2O2S/c1-23-18(22)19(11-14-7-9-15(12-20)10-8-14)13-24-17(21-19)16-5-3-2-4-6-16/h2-10H,11,13H2,1H3/t19-/m0/s1
InChIKeyQYLFTHHBDGUKGR-IBGZPJMESA-N
MW336.42 g/mol
LogP3.21
Rot. Bonds4

About methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate

methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 11975542) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
PubChem CID11975542
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Namemethyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(C#N)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C19H16N2O2S/c1-23-18(22)19(11-14-7-9-15(12-20)10-8-14)13-24-17(21-19)16-5-3-2-4-6-16/h2-10H,11,13H2,1H3/t19-/m0/s1
InChIKeyQYLFTHHBDGUKGR-IBGZPJMESA-N
XLogP3.21
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
CID 10248534
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
(4-cyanophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8765857
N-[(4-cyanophenyl)methyl]-3-phenyl-1,2-thiazole-5-carboxamide
CID 90070616
methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
CID 11470557
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
4-(bromomethyl)-4-methyl-2-phenyl-5H-1,3-thiazole
CID 102236722

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (CID 11975542) is methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is COC(=O)[C@]1(Cc2ccc(C#N)cc2)CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is QYLFTHHBDGUKGR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-23-18(22)19(11-14-7-9-15(12-20)10-8-14)13-24-17(21-19)16-5-3-2-4-6-16/h2-10H,11,13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11975542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).