3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H17FN2O5S — CID 2273936

IUPAC3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H17FN2O5S/c26-20-6-1-2-7-21(20)28-23(30)19(22(29)27-25(28)34)13-15-8-10-18(11-9-15)33-14-16-4-3-5-17(12-16)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34)/b19-13+
InChIKeyKUPOEJRJGMYSJK-CPNJWEJPSA-N
MW476.49 g/mol
LogP3.93
Rot. Bonds6

About 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 2273936) has the molecular formula C25H17FN2O5S and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID2273936
Molecular FormulaC25H17FN2O5S
Molecular Weight476.49 g/mol
Exact Mass476.08
IUPAC Name3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H17FN2O5S/c26-20-6-1-2-7-21(20)28-23(30)19(22(29)27-25(28)34)13-15-8-10-18(11-9-15)33-14-16-4-3-5-17(12-16)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34)/b19-13+
InChIKeyKUPOEJRJGMYSJK-CPNJWEJPSA-N
XLogP3.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 2273936) is 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is KUPOEJRJGMYSJK-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H17FN2O5S/c26-20-6-1-2-7-21(20)28-23(30)19(22(29)27-25(28)34)13-15-8-10-18(11-9-15)33-14-16-4-3-5-17(12-16)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34)/b19-13+.
What are the key properties of 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 476.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).