ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate

C17H15N3O2S — CID 68753427

IUPACethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3c(c2)c(C#N)cn3CC)s1
InChIInChI=1S/C17H15N3O2S/c1-3-20-10-12(8-18)13-7-11(5-6-14(13)20)16-19-9-15(23-16)17(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3
InChIKeyGCUJNNUIMTZQKD-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 68753427) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID68753427
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3c(c2)c(C#N)cn3CC)s1
InChIInChI=1S/C17H15N3O2S/c1-3-20-10-12(8-18)13-7-11(5-6-14(13)20)16-19-9-15(23-16)17(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3
InChIKeyGCUJNNUIMTZQKD-UHFFFAOYSA-N
XLogP3.83
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753087
ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
CID 91155266
ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
CID 68754952
ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68754210
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896706
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897380
ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
CID 51347664
ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 68753632
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate (CID 68753427) is ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc3c(c2)c(C#N)cn3CC)s1.
What is the InChIKey of ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is GCUJNNUIMTZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-3-20-10-12(8-18)13-7-11(5-6-14(13)20)16-19-9-15(23-16)17(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68753427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).