[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

C29H22BrN3O5S — CID 23739845

IUPAC[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)n2)cc1OC
InChIInChI=1S/C29H22BrN3O5S/c1-36-25-11-10-18(13-26(25)37-2)24-16-39-29(32-24)33-27(34)15-38-28(35)21-14-23(17-6-5-7-19(30)12-17)31-22-9-4-3-8-20(21)22/h3-14,16H,15H2,1-2H3,(H,32,33,34)
InChIKeyYKMZSQHPRCUGPU-UHFFFAOYSA-N
MW604.48 g/mol
LogP6.60
Rot. Bonds8

About [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (PubChem CID 23739845) has the molecular formula C29H22BrN3O5S and a molecular weight of 604.48 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
PubChem CID23739845
Molecular FormulaC29H22BrN3O5S
Molecular Weight604.48 g/mol
Exact Mass603.05
IUPAC Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)n2)cc1OC
InChIInChI=1S/C29H22BrN3O5S/c1-36-25-11-10-18(13-26(25)37-2)24-16-39-29(32-24)33-27(34)15-38-28(35)21-14-23(17-6-5-7-19(30)12-17)31-22-9-4-3-8-20(21)22/h3-14,16H,15H2,1-2H3,(H,32,33,34)
InChIKeyYKMZSQHPRCUGPU-UHFFFAOYSA-N
XLogP6.60
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23849618
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 23829059
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23969698
[2-(ethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2129067
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23931340
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2162604
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4558341
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (CID 23739845) is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is COc1ccc(-c2csc(NC(=O)COC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)n2)cc1OC.
What is the InChIKey of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The InChIKey is YKMZSQHPRCUGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O5S/c1-36-25-11-10-18(13-26(25)37-2)24-16-39-29(32-24)33-27(34)15-38-28(35)21-14-23(17-6-5-7-19(30)12-17)31-22-9-4-3-8-20(21)22/h3-14,16H,15H2,1-2H3,(H,32,33,34).
What are the key properties of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate has a molecular weight of 604.48 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23739845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).