ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate

C12H13N3O2S — CID 80567880

IUPACethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2ccccn2)n1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10-8-18-12(15-10)14-7-9-5-3-4-6-13-9/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyNHXOMXMCIQVOPA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 80567880) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID80567880
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2ccccn2)n1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10-8-18-12(15-10)14-7-9-5-3-4-6-13-9/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyNHXOMXMCIQVOPA-UHFFFAOYSA-N
XLogP2.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-ethyl-2-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 82746082
ethyl 2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71778831
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
ethyl 2-[(5-ethylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106006503
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106378348
methyl 2-(pyridazin-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106898099
ethyl pyridine-2-carboxylate
CID 17307
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate (CID 80567880) is ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCc2ccccn2)n1.
What is the InChIKey of ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NHXOMXMCIQVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-11(16)10-8-18-12(15-10)14-7-9-5-3-4-6-13-9/h3-6,8H,2,7H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80567880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).