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

C16H13N3O2S — CID 90643520

IUPACethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O2S/c1-2-21-16(20)14-13(12-4-3-7-18-10-12)19-15(22-14)11-5-8-17-9-6-11/h3-10H,2H2,1H3
InChIKeyADIBKRVNRKUWEB-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.44
Rot. Bonds4

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

ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643520) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643520
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Nameethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O2S/c1-2-21-16(20)14-13(12-4-3-7-18-10-12)19-15(22-14)11-5-8-17-9-6-11/h3-10H,2H2,1H3
InChIKeyADIBKRVNRKUWEB-UHFFFAOYSA-N
XLogP3.44
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643520) is ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1-c1cccnc1.
What is the InChIKey of ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is ADIBKRVNRKUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-2-21-16(20)14-13(12-4-3-7-18-10-12)19-15(22-14)11-5-8-17-9-6-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-3-yl-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).