4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole

C12H7FN2O2S — CID 53249064

IUPAC4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cc(F)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H7FN2O2S/c1-8-14-11(7-18-8)3-2-9-4-10(13)6-12(5-9)15(16)17/h4-7H,1H3
InChIKeyUZBIVMHNLNUAGH-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.90
Rot. Bonds1

About 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 53249064) has the molecular formula C12H7FN2O2S and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID53249064
Molecular FormulaC12H7FN2O2S
Molecular Weight262.26 g/mol
Exact Mass262.02
IUPAC Name4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cc(F)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H7FN2O2S/c1-8-14-11(7-18-8)3-2-9-4-10(13)6-12(5-9)15(16)17/h4-7H,1H3
InChIKeyUZBIVMHNLNUAGH-UHFFFAOYSA-N
XLogP2.90
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole (CID 53249064) is 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cc(F)cc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is UZBIVMHNLNUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O2S/c1-8-14-11(7-18-8)3-2-9-4-10(13)6-12(5-9)15(16)17/h4-7H,1H3.
What are the key properties of 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 262.26 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-5-nitrophenyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 53249064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).