ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C18H18N2O3S — CID 90834493

IUPACethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C=CC=CC2c2ccccc2O)nc1C
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(22)16-12(2)19-18(24-16)20-11-7-6-9-14(20)13-8-4-5-10-15(13)21/h4-11,14,21H,3H2,1-2H3
InChIKeyPHSOYRTXFMSIPL-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.97
Rot. Bonds4

About ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90834493) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90834493
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C=CC=CC2c2ccccc2O)nc1C
InChIInChI=1S/C18H18N2O3S/c1-3-23-17(22)16-12(2)19-18(24-16)20-11-7-6-9-14(20)13-8-4-5-10-15(13)21/h4-11,14,21H,3H2,1-2H3
InChIKeyPHSOYRTXFMSIPL-UHFFFAOYSA-N
XLogP3.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 90834493) is ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C=CC=CC2c2ccccc2O)nc1C.
What is the InChIKey of ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PHSOYRTXFMSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-23-17(22)16-12(2)19-18(24-16)20-11-7-6-9-14(20)13-8-4-5-10-15(13)21/h4-11,14,21H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-hydroxyphenyl)-2H-pyridin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90834493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).