(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate

C12H11ClN2O2S — CID 75440047

IUPAC(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate
SMILESCc1nc(COC(=O)c2cc(Cl)ccn2)c(C)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-11(15-8(2)18-7)6-17-12(16)10-5-9(13)3-4-14-10/h3-5H,6H2,1-2H3
InChIKeyXKMKJQSAOCQGOL-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.17
Rot. Bonds3

About (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate

(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate (PubChem CID 75440047) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate
PubChem CID75440047
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate
SMILESCc1nc(COC(=O)c2cc(Cl)ccn2)c(C)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-11(15-8(2)18-7)6-17-12(16)10-5-9(13)3-4-14-10/h3-5H,6H2,1-2H3
InChIKeyXKMKJQSAOCQGOL-UHFFFAOYSA-N
XLogP3.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate?
The IUPAC name of (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate (CID 75440047) is (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate is Cc1nc(COC(=O)c2cc(Cl)ccn2)c(C)s1.
What is the InChIKey of (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate?
The InChIKey is XKMKJQSAOCQGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-11(15-8(2)18-7)6-17-12(16)10-5-9(13)3-4-14-10/h3-5H,6H2,1-2H3.
What are the key properties of (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate?
(2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate has a molecular weight of 282.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,3-thiazol-4-yl)methyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 75440047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).