ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

C21H16N2O2S — CID 90643521

IUPACethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H16N2O2S/c1-2-25-21(24)19-18(23-20(26-19)15-9-11-22-12-10-15)17-8-7-14-5-3-4-6-16(14)13-17/h3-13H,2H2,1H3
InChIKeyJPVNBYJWOOJIBK-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.20
Rot. Bonds4

About ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643521) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643521
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Nameethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H16N2O2S/c1-2-25-21(24)19-18(23-20(26-19)15-9-11-22-12-10-15)17-8-7-14-5-3-4-6-16(14)13-17/h3-13H,2H2,1H3
InChIKeyJPVNBYJWOOJIBK-UHFFFAOYSA-N
XLogP5.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643521) is ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is JPVNBYJWOOJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-2-25-21(24)19-18(23-20(26-19)15-9-11-22-12-10-15)17-8-7-14-5-3-4-6-16(14)13-17/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-naphthalen-2-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).