ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate

C22H23N3O2S — CID 58910528

IUPACethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-21(26)17-5-9-18(10-6-17)23-22-24-20(15-28-22)16-7-11-19(12-8-16)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)
InChIKeyPTGQNGKSTLDYKD-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.33
Rot. Bonds6

About ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate

ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 58910528) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID58910528
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-21(26)17-5-9-18(10-6-17)23-22-24-20(15-28-22)16-7-11-19(12-8-16)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)
InChIKeyPTGQNGKSTLDYKD-UHFFFAOYSA-N
XLogP5.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 134126795
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
N-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088612
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
CID 160990265
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
N-methyl-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 59088623
N-(4-iodophenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-amine
CID 58910824
ethyl 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetate
CID 3074896
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate (CID 58910528) is ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is PTGQNGKSTLDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-27-21(26)17-5-9-18(10-6-17)23-22-24-20(15-28-22)16-7-11-19(12-8-16)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 393.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 58910528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).