ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C16H16N4O2S — CID 99795212

IUPACethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2c2ccc(C#N)cn2)n1
InChIInChI=1S/C16H16N4O2S/c1-2-22-16(21)12-10-23-15(19-12)13-4-3-7-20(13)14-6-5-11(8-17)9-18-14/h5-6,9-10,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyPOWJUTOMQIZIBI-ZDUSSCGKSA-N
MW328.40 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 99795212) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID99795212
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2c2ccc(C#N)cn2)n1
InChIInChI=1S/C16H16N4O2S/c1-2-22-16(21)12-10-23-15(19-12)13-4-3-7-20(13)14-6-5-11(8-17)9-18-14/h5-6,9-10,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyPOWJUTOMQIZIBI-ZDUSSCGKSA-N
XLogP2.93
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 99795212) is ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2CCCN2c2ccc(C#N)cn2)n1.
What is the InChIKey of ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is POWJUTOMQIZIBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-22-16(21)12-10-23-15(19-12)13-4-3-7-20(13)14-6-5-11(8-17)9-18-14/h5-6,9-10,13H,2-4,7H2,1H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99795212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).