ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C16H10F3N3O2S — CID 68753632

IUPACethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3[nH]cc(C#N)c3c2)nc1C(F)(F)F
InChIInChI=1S/C16H10F3N3O2S/c1-2-24-15(23)12-13(16(17,18)19)22-14(25-12)8-3-4-11-10(5-8)9(6-20)7-21-11/h3-5,7,21H,2H2,1H3
InChIKeyDTPNSPDOYVFZFN-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.36
Rot. Bonds3

About ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 68753632) has the molecular formula C16H10F3N3O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID68753632
Molecular FormulaC16H10F3N3O2S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Nameethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3[nH]cc(C#N)c3c2)nc1C(F)(F)F
InChIInChI=1S/C16H10F3N3O2S/c1-2-24-15(23)12-13(16(17,18)19)22-14(25-12)8-3-4-11-10(5-8)9(6-20)7-21-11/h3-5,7,21H,2H2,1H3
InChIKeyDTPNSPDOYVFZFN-UHFFFAOYSA-N
XLogP4.36
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 141182653
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
methyl 2-(3-cyano-1H-indol-5-yl)-6-methylpyridine-4-carboxylate
CID 67107039
ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
CID 90795014
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82308450
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
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
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 68753632) is ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3[nH]cc(C#N)c3c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DTPNSPDOYVFZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S/c1-2-24-15(23)12-13(16(17,18)19)22-14(25-12)8-3-4-11-10(5-8)9(6-20)7-21-11/h3-5,7,21H,2H2,1H3.
What are the key properties of ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68753632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).