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

C16H13ClN4O3S — CID 3834799

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(Cl)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13ClN4O3S/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)
InChIKeyWMUGGWLLZQRHSK-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-5-carboxylate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate (PubChem CID 3834799) 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-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate
PubChem CID3834799
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-5-carboxylate
SMILESCn1ncc(Cl)c1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13ClN4O3S/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)
InChIKeyWMUGGWLLZQRHSK-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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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-5-carboxylate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate (CID 3834799) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-carboxylate is Cn1ncc(Cl)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-chloro-1-methylpyrazole-5-carboxylate?
The InChIKey is WMUGGWLLZQRHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/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-chloro-1-methylpyrazole-5-carboxylate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-1-methylpyrazole-5-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-5-carboxylate is sourced from PubChem (CID 3834799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).