ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

C20H19N3O2S — CID 68754210

IUPACethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C2CCC2)nc1C
InChIInChI=1S/C20H19N3O2S/c1-3-25-20(24)18-12(2)22-19(26-18)13-7-8-17-16(9-13)14(10-21)11-23(17)15-5-4-6-15/h7-9,11,15H,3-6H2,1-2H3
InChIKeyMXFPKEPIYDHQTH-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.85
Rot. Bonds4

About ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68754210) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68754210
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Nameethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C2CCC2)nc1C
InChIInChI=1S/C20H19N3O2S/c1-3-25-20(24)18-12(2)22-19(26-18)13-7-8-17-16(9-13)14(10-21)11-23(17)15-5-4-6-15/h7-9,11,15H,3-6H2,1-2H3
InChIKeyMXFPKEPIYDHQTH-UHFFFAOYSA-N
XLogP4.85
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-amino-1-cyclopentyl-2-methylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 70221313
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 91095374
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896706
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753427
2-[3-cyano-1-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897380
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 68754210) is ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C2CCC2)nc1C.
What is the InChIKey of ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MXFPKEPIYDHQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-25-20(24)18-12(2)22-19(26-18)13-7-8-17-16(9-13)14(10-21)11-23(17)15-5-4-6-15/h7-9,11,15H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 4.85, 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-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68754210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).