2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole

C11H7FN2OS2 — CID 171417564

IUPAC2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole
SMILES[C-]#[N+]c1c(F)cc(Sc2nccs2)cc1OC
InChIInChI=1S/C11H7FN2OS2/c1-13-10-8(12)5-7(6-9(10)15-2)17-11-14-3-4-16-11/h3-6H,2H3
InChIKeyHUSUJZHCEYYBOZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.99
Rot. Bonds3

About 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole

2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole (PubChem CID 171417564) has the molecular formula C11H7FN2OS2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole
PubChem CID171417564
Molecular FormulaC11H7FN2OS2
Molecular Weight266.32 g/mol
Exact Mass266.00
IUPAC Name2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole
SMILES[C-]#[N+]c1c(F)cc(Sc2nccs2)cc1OC
InChIInChI=1S/C11H7FN2OS2/c1-13-10-8(12)5-7(6-9(10)15-2)17-11-14-3-4-16-11/h3-6H,2H3
InChIKeyHUSUJZHCEYYBOZ-UHFFFAOYSA-N
XLogP3.99
TPSA26.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole (CID 171417564) is 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole is [C-]#[N+]c1c(F)cc(Sc2nccs2)cc1OC.
What is the InChIKey of 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole?
The InChIKey is HUSUJZHCEYYBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2OS2/c1-13-10-8(12)5-7(6-9(10)15-2)17-11-14-3-4-16-11/h3-6H,2H3.
What are the key properties of 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole?
2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole has a molecular weight of 266.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isocyano-5-methoxyphenyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 171417564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).