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

C25H17FN2O5S — CID 3634499

IUPAC3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C25H17FN2O5S/c26-21-7-2-1-4-17(21)14-33-19-10-8-15(9-11-19)12-20-22(29)27-25(34)28(23(20)30)18-6-3-5-16(13-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34)
InChIKeyXIMGNFCDNWHTHB-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.93
Rot. Bonds6

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

3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3634499) has the molecular formula C25H17FN2O5S and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
PubChem CID3634499
Molecular FormulaC25H17FN2O5S
Molecular Weight476.49 g/mol
Exact Mass476.08
IUPAC Name3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C25H17FN2O5S/c26-21-7-2-1-4-17(21)14-33-19-10-8-15(9-11-19)12-20-22(29)27-25(34)28(23(20)30)18-6-3-5-16(13-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34)
InChIKeyXIMGNFCDNWHTHB-UHFFFAOYSA-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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Related Compounds

3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
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]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3298802
3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4009991
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
3-[5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4002885
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3634499) is 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is XIMGNFCDNWHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O5S/c26-21-7-2-1-4-17(21)14-33-19-10-8-15(9-11-19)12-20-22(29)27-25(34)28(23(20)30)18-6-3-5-16(13-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,34).
What are the key properties of 3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]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-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3634499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).