ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate

C12H11BrN2O2S — CID 59759767

IUPACethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1scnc1-c1ncccc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-10(16)6-9-12(15-7-18-9)11-8(13)4-3-5-14-11/h3-5,7H,2,6H2,1H3
InChIKeySYGFZJZETRBMRE-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate

ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate (PubChem CID 59759767) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate
PubChem CID59759767
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Nameethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1scnc1-c1ncccc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-2-17-10(16)6-9-12(15-7-18-9)11-8(13)4-3-5-14-11/h3-5,7H,2,6H2,1H3
InChIKeySYGFZJZETRBMRE-UHFFFAOYSA-N
XLogP3.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate (CID 59759767) is ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1scnc1-c1ncccc1Br.
What is the InChIKey of ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is SYGFZJZETRBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-2-17-10(16)6-9-12(15-7-18-9)11-8(13)4-3-5-14-11/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate?
ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 327.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-bromo-2-pyridinyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 59759767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).