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

C19H13FN2O5S — CID 1385940

IUPAC2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O5S/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)28)9-11-5-7-12(8-6-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28)
InChIKeyMAXYHOOEPSAQBC-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.12
Rot. Bonds5

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

2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1385940) has the molecular formula C19H13FN2O5S and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1385940
Molecular FormulaC19H13FN2O5S
Molecular Weight400.39 g/mol
Exact Mass400.05
IUPAC Name2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O5S/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)28)9-11-5-7-12(8-6-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28)
InChIKeyMAXYHOOEPSAQBC-UHFFFAOYSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.12
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

2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46498539
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
2-[4-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574298
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5Z)-1-(2-fluorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292141
methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 124601411
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
3-[5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3634499
4-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 124601406
2-[2-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126381631

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 1385940) is 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is MAXYHOOEPSAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O5S/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)28)9-11-5-7-12(8-6-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28).
What are the key properties of 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 400.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1385940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).