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

C12H14N2O3S2 — CID 10086056

IUPACethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(C(C)CO)n2)n1
InChIInChI=1S/C12H14N2O3S2/c1-3-17-12(16)9-6-19-11(14-9)8-5-18-10(13-8)7(2)4-15/h5-7,15H,3-4H2,1-2H3
InChIKeyBHKHMCHLYFSVKX-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.54
Rot. Bonds5

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

ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 10086056) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID10086056
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Nameethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2csc(C(C)CO)n2)n1
InChIInChI=1S/C12H14N2O3S2/c1-3-17-12(16)9-6-19-11(14-9)8-5-18-10(13-8)7(2)4-15/h5-7,15H,3-4H2,1-2H3
InChIKeyBHKHMCHLYFSVKX-UHFFFAOYSA-N
XLogP2.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (CID 10086056) is ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2csc(C(C)CO)n2)n1.
What is the InChIKey of ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is BHKHMCHLYFSVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-3-17-12(16)9-6-19-11(14-9)8-5-18-10(13-8)7(2)4-15/h5-7,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10086056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).