ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate

C9H8N2O2S2 — CID 59345227

IUPACethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C9H8N2O2S2/c1-2-13-9(12)7-4-15-8(11-7)6-3-14-5-10-6/h3-5H,2H2,1H3
InChIKeyXRCTYBZKBCPQHB-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 59345227) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID59345227
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Nameethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C9H8N2O2S2/c1-2-13-9(12)7-4-15-8(11-7)6-3-14-5-10-6/h3-5H,2H2,1H3
InChIKeyXRCTYBZKBCPQHB-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 10086056
ethyl 3-(1,3-thiazol-4-yl)-1,2-oxazole-5-carboxylate
CID 24976169
ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
ethyl 2-(4-ethoxynaphthalen-1-yl)-1,3-thiazole-4-carboxylate;N-methylmethanamine
CID 70160605
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate (CID 59345227) is ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cscn2)n1.
What is the InChIKey of ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is XRCTYBZKBCPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c1-2-13-9(12)7-4-15-8(11-7)6-3-14-5-10-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 240.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59345227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).