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

C19H13ClN2O5S — CID 91568056

IUPAC2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H13ClN2O5S/c20-12-4-6-13(7-5-12)22-18(26)15(17(25)21-19(22)28)9-11-2-1-3-14(8-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28)
InChIKeyDPUHPWGDUXACNV-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.63
Rot. Bonds5

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

2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 91568056) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID91568056
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Name2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H13ClN2O5S/c20-12-4-6-13(7-5-12)22-18(26)15(17(25)21-19(22)28)9-11-2-1-3-14(8-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28)
InChIKeyDPUHPWGDUXACNV-UHFFFAOYSA-N
XLogP2.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.63
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91518667
1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 21209522
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126380639
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
N-(4-chlorophenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126232676

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 91568056) is 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DPUHPWGDUXACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c20-12-4-6-13(7-5-12)22-18(26)15(17(25)21-19(22)28)9-11-2-1-3-14(8-11)27-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,28).
What are the key properties of 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 416.84 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 91568056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).