4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole

C13H11FN2O2S — CID 176643570

IUPAC4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc([C@H]3C[C@@H]3F)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-7-2-3-8(4-12(7)16(17)18)13-15-11(6-19-13)9-5-10(9)14/h2-4,6,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyZPVWLPYPVYWKRG-UWVGGRQHSA-N
MW278.31 g/mol
LogP3.85
Rot. Bonds3

About 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole

4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole (PubChem CID 176643570) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole
PubChem CID176643570
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc([C@H]3C[C@@H]3F)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2S/c1-7-2-3-8(4-12(7)16(17)18)13-15-11(6-19-13)9-5-10(9)14/h2-4,6,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyZPVWLPYPVYWKRG-UWVGGRQHSA-N
XLogP3.85
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole (CID 176643570) is 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole is Cc1ccc(-c2nc([C@H]3C[C@@H]3F)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole?
The InChIKey is ZPVWLPYPVYWKRG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-2-3-8(4-12(7)16(17)18)13-15-11(6-19-13)9-5-10(9)14/h2-4,6,9-10H,5H2,1H3/t9-,10-/m0/s1.
What are the key properties of 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole?
4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole has a molecular weight of 278.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-fluorocyclopropyl]-2-(4-methyl-3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 176643570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).