N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide

C17H11ClF2N2OS — CID 46193771

IUPACN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
SMILESCc1cs/c(=N\C(=O)c2ccc(F)cc2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClF2N2OS/c1-10-9-24-17(21-16(23)11-2-4-12(19)5-3-11)22(10)13-6-7-15(20)14(18)8-13/h2-9H,1H3/b21-17-
InChIKeyOKBFYXOZWGZMAI-FXBPSFAMSA-N
MW364.80 g/mol
LogP4.52
Rot. Bonds2

About N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide

N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide (PubChem CID 46193771) has the molecular formula C17H11ClF2N2OS and a molecular weight of 364.80 g/mol. Its IUPAC name is N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
PubChem CID46193771
Molecular FormulaC17H11ClF2N2OS
Molecular Weight364.80 g/mol
Exact Mass364.02
IUPAC NameN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
SMILESCc1cs/c(=N\C(=O)c2ccc(F)cc2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClF2N2OS/c1-10-9-24-17(21-16(23)11-2-4-12(19)5-3-11)22(10)13-6-7-15(20)14(18)8-13/h2-9H,1H3/b21-17-
InChIKeyOKBFYXOZWGZMAI-FXBPSFAMSA-N
XLogP4.52
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide (CID 46193771) is N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The canonical SMILES for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide is Cc1cs/c(=N\C(=O)c2ccc(F)cc2)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The InChIKey is OKBFYXOZWGZMAI-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H11ClF2N2OS/c1-10-9-24-17(21-16(23)11-2-4-12(19)5-3-11)22(10)13-6-7-15(20)14(18)8-13/h2-9H,1H3/b21-17-.
What are the key properties of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide has a molecular weight of 364.80 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 46193771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).