2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole

C12H10FN3O2S — CID 176617331

IUPAC2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O2S/c1-6-2-3-7(4-10(6)16(17)18)11-14-15-12(19-11)8-5-9(8)13/h2-4,8-9H,5H2,1H3/t8-,9-/m0/s1
InChIKeyOZTSJCXWPXOQMY-IUCAKERBSA-N
MW279.30 g/mol
LogP3.25
Rot. Bonds3

About 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole

2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 176617331) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole
PubChem CID176617331
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10FN3O2S/c1-6-2-3-7(4-10(6)16(17)18)11-14-15-12(19-11)8-5-9(8)13/h2-4,8-9H,5H2,1H3/t8-,9-/m0/s1
InChIKeyOZTSJCXWPXOQMY-IUCAKERBSA-N
XLogP3.25
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole (CID 176617331) is 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc([C@H]3C[C@@H]3F)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is OZTSJCXWPXOQMY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-6-2-3-7(4-10(6)16(17)18)11-14-15-12(19-11)8-5-9(8)13/h2-4,8-9H,5H2,1H3/t8-,9-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole?
2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 279.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-fluorocyclopropyl]-5-(4-methyl-3-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 176617331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).