ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

C17H13ClN2O2S — CID 90643515

IUPACethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-2-22-17(21)15-14(12-5-3-4-6-13(12)18)20-16(23-15)11-7-9-19-10-8-11/h3-10H,2H2,1H3
InChIKeyLDBPIDFLBJDYHI-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.70
Rot. Bonds4

About ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643515) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643515
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Nameethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-2-22-17(21)15-14(12-5-3-4-6-13(12)18)20-16(23-15)11-7-9-19-10-8-11/h3-10H,2H2,1H3
InChIKeyLDBPIDFLBJDYHI-UHFFFAOYSA-N
XLogP4.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643515) is ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is LDBPIDFLBJDYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-2-22-17(21)15-14(12-5-3-4-6-13(12)18)20-16(23-15)11-7-9-19-10-8-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).