N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide

C14H11ClFN5OS — CID 88926787

IUPACN'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide
SMILESCNc1nc(-c2cc(/C(N)=N/c3ccc(F)c(Cl)c3)no2)cs1
InChIInChI=1S/C14H11ClFN5OS/c1-18-14-20-11(6-23-14)12-5-10(21-22-12)13(17)19-7-2-3-9(16)8(15)4-7/h2-6H,1H3,(H2,17,19)(H,18,20)
InChIKeyUNHXWFNKRZFQEC-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.67
Rot. Bonds4

About N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide (PubChem CID 88926787) has the molecular formula C14H11ClFN5OS and a molecular weight of 351.79 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide
PubChem CID88926787
Molecular FormulaC14H11ClFN5OS
Molecular Weight351.79 g/mol
Exact Mass351.04
IUPAC NameN'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide
SMILESCNc1nc(-c2cc(/C(N)=N/c3ccc(F)c(Cl)c3)no2)cs1
InChIInChI=1S/C14H11ClFN5OS/c1-18-14-20-11(6-23-14)12-5-10(21-22-12)13(17)19-7-2-3-9(16)8(15)4-7/h2-6H,1H3,(H2,17,19)(H,18,20)
InChIKeyUNHXWFNKRZFQEC-UHFFFAOYSA-N
XLogP3.67
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide (CID 88926787) is N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide is CNc1nc(-c2cc(/C(N)=N/c3ccc(F)c(Cl)c3)no2)cs1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide?
The InChIKey is UNHXWFNKRZFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5OS/c1-18-14-20-11(6-23-14)12-5-10(21-22-12)13(17)19-7-2-3-9(16)8(15)4-7/h2-6H,1H3,(H2,17,19)(H,18,20).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide has a molecular weight of 351.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 88926787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).