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

C16H13ClN4O3S — CID 4062294

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C16H13ClN4O3S/c1-21-7-11(17)14(20-21)15(23)24-8-13(22)19-16-18-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyNNHMSWLNWQYXRD-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.99
Rot. Bonds5

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

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 4062294) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID4062294
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C16H13ClN4O3S/c1-21-7-11(17)14(20-21)15(23)24-8-13(22)19-16-18-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyNNHMSWLNWQYXRD-UHFFFAOYSA-N
XLogP2.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-{[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
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3302932
Ethyl 1-[4-(4-chlorophenyl)-2-thiazolyl]-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 2764256
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859880
[1-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972056
[1-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 24137192
Ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55486747
ethyl 2-[({[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]oxy}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1136488

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 4062294) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is NNHMSWLNWQYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-21-7-11(17)14(20-21)15(23)24-8-13(22)19-16-18-12(9-25-16)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 376.83 g/mol, XLogP of 2.99, 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-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 4062294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).