3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole

C23H17FN3O4S- — CID 68941422

IUPAC3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole
SMILESCc1cc(NC(=O)c2ccc(N(c3cccc(-c4ccc(F)cc4)c3)S(=O)[O-])cc2)no1
InChIInChI=1S/C23H18FN3O4S/c1-15-13-22(26-31-15)25-23(28)17-7-11-20(12-8-17)27(32(29)30)21-4-2-3-18(14-21)16-5-9-19(24)10-6-16/h2-14H,1H3,(H,29,30)(H,25,26,28)/p-1
InChIKeyHYQQYQVGYOFGFC-UHFFFAOYSA-M
MW450.47 g/mol
LogP4.97
Rot. Bonds6

About 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole

3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole (PubChem CID 68941422) has the molecular formula C23H17FN3O4S- and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole
PubChem CID68941422
Molecular FormulaC23H17FN3O4S-
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Name3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole
SMILESCc1cc(NC(=O)c2ccc(N(c3cccc(-c4ccc(F)cc4)c3)S(=O)[O-])cc2)no1
InChIInChI=1S/C23H18FN3O4S/c1-15-13-22(26-31-15)25-23(28)17-7-11-20(12-8-17)27(32(29)30)21-4-2-3-18(14-21)16-5-9-19(24)10-6-16/h2-14H,1H3,(H,29,30)(H,25,26,28)/p-1
InChIKeyHYQQYQVGYOFGFC-UHFFFAOYSA-M
XLogP4.97
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole (CID 68941422) is 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole is Cc1cc(NC(=O)c2ccc(N(c3cccc(-c4ccc(F)cc4)c3)S(=O)[O-])cc2)no1.
What is the InChIKey of 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole?
The InChIKey is HYQQYQVGYOFGFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18FN3O4S/c1-15-13-22(26-31-15)25-23(28)17-7-11-20(12-8-17)27(32(29)30)21-4-2-3-18(14-21)16-5-9-19(24)10-6-16/h2-14H,1H3,(H,29,30)(H,25,26,28)/p-1.
What are the key properties of 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole?
3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole has a molecular weight of 450.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole is sourced from PubChem (CID 68941422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).