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

C19H13FN4O3S2 — CID 112795270

IUPAC2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H13FN4O3S2/c1-11(29-19-21-16(10-28-19)12-2-6-14(20)7-3-12)17-22-23-18(27-17)13-4-8-15(9-5-13)24(25)26/h2-11H,1H3
InChIKeyLQLYSGKMVZAWGN-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.76
Rot. Bonds6

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

2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 112795270) has the molecular formula C19H13FN4O3S2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID112795270
Molecular FormulaC19H13FN4O3S2
Molecular Weight428.47 g/mol
Exact Mass428.04
IUPAC Name2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H13FN4O3S2/c1-11(29-19-21-16(10-28-19)12-2-6-14(20)7-3-12)17-22-23-18(27-17)13-4-8-15(9-5-13)24(25)26/h2-11H,1H3
InChIKeyLQLYSGKMVZAWGN-UHFFFAOYSA-N
XLogP5.76
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.76
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-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 112795270) is 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(Sc1nc(-c2ccc(F)cc2)cs1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is LQLYSGKMVZAWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S2/c1-11(29-19-21-16(10-28-19)12-2-6-14(20)7-3-12)17-22-23-18(27-17)13-4-8-15(9-5-13)24(25)26/h2-11H,1H3.
What are the key properties of 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 428.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112795270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).