tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate

C14H12ClN3O2S — CID 162402853

IUPACtert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccc(C#N)nc2Cl)n1
InChIInChI=1S/C14H12ClN3O2S/c1-14(2,3)20-13(19)10-7-21-12(18-10)9-5-4-8(6-16)17-11(9)15/h4-5,7H,1-3H3
InChIKeyVWLYQQSPDUVVIM-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate

tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 162402853) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID162402853
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Nametert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccc(C#N)nc2Cl)n1
InChIInChI=1S/C14H12ClN3O2S/c1-14(2,3)20-13(19)10-7-21-12(18-10)9-5-4-8(6-16)17-11(9)15/h4-5,7H,1-3H3
InChIKeyVWLYQQSPDUVVIM-UHFFFAOYSA-N
XLogP3.69
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate (CID 162402853) is tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2ccc(C#N)nc2Cl)n1.
What is the InChIKey of tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VWLYQQSPDUVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-14(2,3)20-13(19)10-7-21-12(18-10)9-5-4-8(6-16)17-11(9)15/h4-5,7H,1-3H3.
What are the key properties of tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162402853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).