[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate

C16H13BrN4O3S — CID 1221829

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13BrN4O3S/c1-21-14(11(17)7-18-21)15(23)24-8-13(22)20-16-19-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,19,20,22)
InChIKeyTYZJNVUYIBALKC-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.10
Rot. Bonds5

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate (PubChem CID 1221829) has the molecular formula C16H13BrN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate
PubChem CID1221829
Molecular FormulaC16H13BrN4O3S
Molecular Weight421.28 g/mol
Exact Mass419.99
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13BrN4O3S/c1-21-14(11(17)7-18-21)15(23)24-8-13(22)20-16-19-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,19,20,22)
InChIKeyTYZJNVUYIBALKC-UHFFFAOYSA-N
XLogP3.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

2-{[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino}-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 1011412
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4-phenylthiazole-5-carboxylate
CID 17143601
methyl 4-[2-(1-methyl-1H-pyrazole-5-amido)-1,3-thiazol-4-yl]benzoate
CID 25284528
methyl 4-(2-(1-ethyl-1H-pyrazole-5-carboxamido)thiazol-4-yl)benzoate
CID 42111275
4-bromo-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 23765056
Ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
CID 55369359
methyl 4-(2-(1,4-dimethyl-1H-pyrazole-3-carboxamido)thiazol-4-yl)benzoate
CID 45501882

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate (CID 1221829) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate is Cn1ncc(Br)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate?
The InChIKey is TYZJNVUYIBALKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3S/c1-21-14(11(17)7-18-21)15(23)24-8-13(22)20-16-19-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,19,20,22).
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate has a molecular weight of 421.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-bromo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 1221829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).