[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate

C12H12N2O2S — CID 99856884

IUPAC[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
SMILESCc1csc([C@H](C)OC(=O)c2cccnc2)n1
InChIInChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)9(2)16-12(15)10-4-3-5-13-6-10/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyCTIZZKVBXMYOFC-VIFPVBQESA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds3

About [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate

[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate (PubChem CID 99856884) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
PubChem CID99856884
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
SMILESCc1csc([C@H](C)OC(=O)c2cccnc2)n1
InChIInChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)9(2)16-12(15)10-4-3-5-13-6-10/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyCTIZZKVBXMYOFC-VIFPVBQESA-N
XLogP2.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-1-(4-methyl-1,3-thiazol-2-yl)butyl]pyridine-3-carboxamide
CID 84510037
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
N-[2-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)propyl]carbamoylamino]ethyl]pyridine-3-carboxamide
CID 124617062
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
(111C)methyl pyridine-3-carboxylate
CID 11309537
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
1-pyridin-4-ylethyl pyridine-3-carboperoxoate
CID 140551609
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[(1R)-1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
CID 76958497
ethyl pyridine-3-carboperoxoate
CID 143721352

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate?
The IUPAC name of [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate (CID 99856884) is [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate is Cc1csc([C@H](C)OC(=O)c2cccnc2)n1.
What is the InChIKey of [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate?
The InChIKey is CTIZZKVBXMYOFC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)9(2)16-12(15)10-4-3-5-13-6-10/h3-7,9H,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate?
[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate is sourced from PubChem (CID 99856884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).