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

C20H16N2O6S — CID 171982255

IUPAC2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccccc3OCC(=O)O)C(=O)NC2=S)cc1
InChIInChI=1S/C20H16N2O6S/c1-27-14-8-6-13(7-9-14)22-19(26)15(18(25)21-20(22)29)10-12-4-2-3-5-16(12)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,29)/b15-10-
InChIKeyPUCNZHSNALAJSN-GDNBJRDFSA-N
MW412.42 g/mol
LogP1.99
Rot. Bonds6

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

2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 171982255) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID171982255
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccccc3OCC(=O)O)C(=O)NC2=S)cc1
InChIInChI=1S/C20H16N2O6S/c1-27-14-8-6-13(7-9-14)22-19(26)15(18(25)21-20(22)29)10-12-4-2-3-5-16(12)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,29)/b15-10-
InChIKeyPUCNZHSNALAJSN-GDNBJRDFSA-N
XLogP1.99
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-[(Z)-[1-(4-methoxyphenyl)-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

5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
2-[2-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126261587
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
(2R)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126198873
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
2-[2-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 6505312
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
2-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 1312225
5-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91132629
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 171982255) is 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is COc1ccc(N2C(=O)/C(=C\c3ccccc3OCC(=O)O)C(=O)NC2=S)cc1.
What is the InChIKey of 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is PUCNZHSNALAJSN-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-27-14-8-6-13(7-9-14)22-19(26)15(18(25)21-20(22)29)10-12-4-2-3-5-16(12)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,29)/b15-10-.
What are the key properties of 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 412.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 171982255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).