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

C22H16BrN3O3S — CID 23969698

IUPAC[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2n1
InChIInChI=1S/C22H16BrN3O3S/c1-13-10-17(16-4-2-3-5-18(16)24-13)21(28)29-11-20(27)26-22-25-19(12-30-22)14-6-8-15(23)9-7-14/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyXIXRLOWBJQLOQA-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.22
Rot. Bonds5

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

[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 23969698) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID23969698
Molecular FormulaC22H16BrN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.01
IUPAC Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2n1
InChIInChI=1S/C22H16BrN3O3S/c1-13-10-17(16-4-2-3-5-18(16)24-13)21(28)29-11-20(27)26-22-25-19(12-30-22)14-6-8-15(23)9-7-14/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyXIXRLOWBJQLOQA-UHFFFAOYSA-N
XLogP5.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
[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] 2-phenylquinoline-4-carboxylate
CID 23849618
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 23739845
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 23829059
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-methylbenzoate
CID 23989459
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 5151402
2-methyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 18291417
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831506

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 23969698) is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2n1.
What is the InChIKey of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is XIXRLOWBJQLOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c1-13-10-17(16-4-2-3-5-18(16)24-13)21(28)29-11-20(27)26-22-25-19(12-30-22)14-6-8-15(23)9-7-14/h2-10,12H,11H2,1H3,(H,25,26,27).
What are the key properties of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 482.36 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 23969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).