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

C16H12BrClN4O3S — CID 1011412

IUPAC[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C16H12BrClN4O3S/c1-22-6-11(18)14(21-22)15(24)25-7-13(23)20-16-19-12(8-26-16)9-2-4-10(17)5-3-9/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyANSVKZLMMGXSOG-UHFFFAOYSA-N
MW455.72 g/mol
LogP3.76
Rot. Bonds5

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

[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 1011412) has the molecular formula C16H12BrClN4O3S and a molecular weight of 455.72 g/mol. Its IUPAC name is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID1011412
Molecular FormulaC16H12BrClN4O3S
Molecular Weight455.72 g/mol
Exact Mass453.95
IUPAC Name[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C16H12BrClN4O3S/c1-22-6-11(18)14(21-22)15(24)25-7-13(23)20-16-19-12(8-26-16)9-2-4-10(17)5-3-9/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyANSVKZLMMGXSOG-UHFFFAOYSA-N
XLogP3.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.72
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 1221829
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 4062294
2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 1136483
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 3-chloro-1-methyl-1H-pyrazole-5-carboxylate
CID 1206331
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-chloro-1-methyl-1H-pyrazole-5-carboxylate
CID 3834799
[1-[[4-(4-Bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23803090
[1-[[4-(4-Bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23803192
[2-[[4-(4-Bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23887707
[1-[[4-(4-Bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972057
[2-[[4-(4-Bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 23999430
[2-[Hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
CID 166336189

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 1011412) is [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1.
What is the InChIKey of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is ANSVKZLMMGXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O3S/c1-22-6-11(18)14(21-22)15(24)25-7-13(23)20-16-19-12(8-26-16)9-2-4-10(17)5-3-9/h2-6,8H,7H2,1H3,(H,19,20,23).
What are the key properties of [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 455.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 1011412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).