N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide

C15H15BrFN3OS — CID 135159777

IUPACN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide
SMILESC[C@H](C=O)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H15BrFN3OS/c1-9(8-21)19-14(15-18-5-6-22-15)20-10(2)12-4-3-11(17)7-13(12)16/h3-10H,1-2H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyPNWQTKIRLQWZRY-NXEZZACHSA-N
MW384.27 g/mol
LogP3.73
Rot. Bonds5

About N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide

N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide (PubChem CID 135159777) has the molecular formula C15H15BrFN3OS and a molecular weight of 384.27 g/mol. Its IUPAC name is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide
PubChem CID135159777
Molecular FormulaC15H15BrFN3OS
Molecular Weight384.27 g/mol
Exact Mass383.01
IUPAC NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide
SMILESC[C@H](C=O)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H15BrFN3OS/c1-9(8-21)19-14(15-18-5-6-22-15)20-10(2)12-4-3-11(17)7-13(12)16/h3-10H,1-2H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyPNWQTKIRLQWZRY-NXEZZACHSA-N
XLogP3.73
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide (CID 135159777) is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide is C[C@H](C=O)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1.
What is the InChIKey of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide?
The InChIKey is PNWQTKIRLQWZRY-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15BrFN3OS/c1-9(8-21)19-14(15-18-5-6-22-15)20-10(2)12-4-3-11(17)7-13(12)16/h3-10H,1-2H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide?
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide has a molecular weight of 384.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 135159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).