2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C18H11FN4O3S2 — CID 4785883

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nc(-c4ccc(F)cc4)cs3)o2)cc1
InChIInChI=1S/C18H11FN4O3S2/c19-13-5-1-11(2-6-13)15-9-27-18(20-15)28-10-16-21-22-17(26-16)12-3-7-14(8-4-12)23(24)25/h1-9H,10H2
InChIKeyFIOIELDYGLTEIV-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.20
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 4785883) has the molecular formula C18H11FN4O3S2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID4785883
Molecular FormulaC18H11FN4O3S2
Molecular Weight414.44 g/mol
Exact Mass414.03
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nc(-c4ccc(F)cc4)cs3)o2)cc1
InChIInChI=1S/C18H11FN4O3S2/c19-13-5-1-11(2-6-13)15-9-27-18(20-15)28-10-16-21-22-17(26-16)12-3-7-14(8-4-12)23(24)25/h1-9H,10H2
InChIKeyFIOIELDYGLTEIV-UHFFFAOYSA-N
XLogP5.20
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 4785883) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CSc3nc(-c4ccc(F)cc4)cs3)o2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is FIOIELDYGLTEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3S2/c19-13-5-1-11(2-6-13)15-9-27-18(20-15)28-10-16-21-22-17(26-16)12-3-7-14(8-4-12)23(24)25/h1-9H,10H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 414.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4785883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).