3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C26H18FN3O6S — CID 3298802

IUPAC3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C(COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C26H18FN3O6S/c27-17-6-8-18(9-7-17)28-22(31)14-36-20-10-4-15(5-11-20)12-21-23(32)29-26(37)30(24(21)33)19-3-1-2-16(13-19)25(34)35/h1-13H,14H2,(H,28,31)(H,34,35)(H,29,32,37)
InChIKeyBJIPUJWKQKJTBI-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.37
Rot. Bonds7

About 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3298802) has the molecular formula C26H18FN3O6S and a molecular weight of 519.51 g/mol. Its IUPAC name is 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3298802
Molecular FormulaC26H18FN3O6S
Molecular Weight519.51 g/mol
Exact Mass519.09
IUPAC Name3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C(COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C26H18FN3O6S/c27-17-6-8-18(9-7-17)28-22(31)14-36-20-10-4-15(5-11-20)12-21-23(32)29-26(37)30(24(21)33)19-3-1-2-16(13-19)25(34)35/h1-13H,14H2,(H,28,31)(H,34,35)(H,29,32,37)
InChIKeyBJIPUJWKQKJTBI-UHFFFAOYSA-N
XLogP3.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3909070
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3560018
2-[4-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3380857
3-[5-[[2-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5191012
3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3634499
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
2-[2-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 6505312
3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3601318
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 3651383
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367497
3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5201022
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3298802) is 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C(COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is BJIPUJWKQKJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O6S/c27-17-6-8-18(9-7-17)28-22(31)14-36-20-10-4-15(5-11-20)12-21-23(32)29-26(37)30(24(21)33)19-3-1-2-16(13-19)25(34)35/h1-13H,14H2,(H,28,31)(H,34,35)(H,29,32,37).
What are the key properties of 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 519.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3298802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).