2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate

C17H13N2O2S- — CID 140695284

IUPAC2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate
SMILESO=C([O-])Cc1sc(Cc2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C17H14N2O2S/c20-16(21)11-14-17(13-6-8-18-9-7-13)19-15(22-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)/p-1
InChIKeyPBMFGAVGFPCOKF-UHFFFAOYSA-M
MW309.37 g/mol
LogP2.09
Rot. Bonds5

About 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate

2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate (PubChem CID 140695284) has the molecular formula C17H13N2O2S- and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Name2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate
PubChem CID140695284
Molecular FormulaC17H13N2O2S-
Molecular Weight309.37 g/mol
Exact Mass309.07
IUPAC Name2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate
SMILESO=C([O-])Cc1sc(Cc2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C17H14N2O2S/c20-16(21)11-14-17(13-6-8-18-9-7-13)19-15(22-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)/p-1
InChIKeyPBMFGAVGFPCOKF-UHFFFAOYSA-M
XLogP2.09
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-phenyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 79782596
2-[2-(2-methoxyethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]acetic acid
CID 82069351
2-[2-methyl-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 7303255
[2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]methanamine
CID 81177501
ethyl 2-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 71580227
2-benzyl-5-pyridin-4-yl-1,3-thiazole
CID 14207536
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetic acid
CID 82436091
2-[2-ethyl-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069356
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 71579825
lithium 2-phenylacetate
CID 19205773
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098907

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate?
The IUPAC name of 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate (CID 140695284) is 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate?
The canonical SMILES for 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate is O=C([O-])Cc1sc(Cc2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate?
The InChIKey is PBMFGAVGFPCOKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O2S/c20-16(21)11-14-17(13-6-8-18-9-7-13)19-15(22-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)/p-1.
What are the key properties of 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate?
2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate has a molecular weight of 309.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-pyridin-4-yl-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 140695284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).