ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate

C12H13N3O2S — CID 70509833

IUPACethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1ccnc(NC)c1
InChIInChI=1S/C12H13N3O2S/c1-3-17-12(16)10-11(18-7-15-10)8-4-5-14-9(6-8)13-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyMJAQOXPCLKUISR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.42
Rot. Bonds4

About ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 70509833) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID70509833
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1ccnc(NC)c1
InChIInChI=1S/C12H13N3O2S/c1-3-17-12(16)10-11(18-7-15-10)8-4-5-14-9(6-8)13-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyMJAQOXPCLKUISR-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 70509833) is ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1-c1ccnc(NC)c1.
What is the InChIKey of ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MJAQOXPCLKUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-17-12(16)10-11(18-7-15-10)8-4-5-14-9(6-8)13-2/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70509833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).