ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate

C22H22N2O2S — CID 168514563

IUPACethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(N3CCCC3)c2)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O2S/c1-2-26-22(25)20-19(16-9-4-3-5-10-16)23-21(27-20)17-11-8-12-18(15-17)24-13-6-7-14-24/h3-5,8-12,15H,2,6-7,13-14H2,1H3
InChIKeyDUUGPRZUCDUNBE-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.25
Rot. Bonds5

About ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate

ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 168514563) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID168514563
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(N3CCCC3)c2)nc1-c1ccccc1
InChIInChI=1S/C22H22N2O2S/c1-2-26-22(25)20-19(16-9-4-3-5-10-16)23-21(27-20)17-11-8-12-18(15-17)24-13-6-7-14-24/h3-5,8-12,15H,2,6-7,13-14H2,1H3
InChIKeyDUUGPRZUCDUNBE-UHFFFAOYSA-N
XLogP5.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
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ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
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ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 169363309
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
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ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 68909460
ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 146183998
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate (CID 168514563) is ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cccc(N3CCCC3)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DUUGPRZUCDUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-2-26-22(25)20-19(16-9-4-3-5-10-16)23-21(27-20)17-11-8-12-18(15-17)24-13-6-7-14-24/h3-5,8-12,15H,2,6-7,13-14H2,1H3.
What are the key properties of ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate?
ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168514563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).