ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate

C22H18BrN3O2S — CID 23795023

IUPACethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn(-c2nc(-c3ccc(Br)cc3)cs2)c1N
InChIInChI=1S/C22H18BrN3O2S/c1-2-28-21(27)19-17(14-6-4-3-5-7-14)12-26(20(19)24)22-25-18(13-29-22)15-8-10-16(23)11-9-15/h3-13H,2,24H2,1H3
InChIKeySXLPSHLOHYZPHH-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.79
Rot. Bonds5

About ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate

ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate (PubChem CID 23795023) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate
PubChem CID23795023
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Nameethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn(-c2nc(-c3ccc(Br)cc3)cs2)c1N
InChIInChI=1S/C22H18BrN3O2S/c1-2-28-21(27)19-17(14-6-4-3-5-7-14)12-26(20(19)24)22-25-18(13-29-22)15-8-10-16(23)11-9-15/h3-13H,2,24H2,1H3
InChIKeySXLPSHLOHYZPHH-UHFFFAOYSA-N
XLogP5.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-bromophenyl)indolizine-1-carboxylate
CID 2763725
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 4140110
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 3520878
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate (CID 23795023) is ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cn(-c2nc(-c3ccc(Br)cc3)cs2)c1N.
What is the InChIKey of ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate?
The InChIKey is SXLPSHLOHYZPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-2-28-21(27)19-17(14-6-4-3-5-7-14)12-26(20(19)24)22-25-18(13-29-22)15-8-10-16(23)11-9-15/h3-13H,2,24H2,1H3.
What are the key properties of ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate?
ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate has a molecular weight of 468.38 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 23795023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).