(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H24N2O5S — CID 126101497

IUPAC(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C23H24N2O5S/c1-5-14(2)30-19-9-7-6-8-15(19)12-17-21(26)24-23(31)25(22(17)27)18-11-10-16(28-3)13-20(18)29-4/h6-14H,5H2,1-4H3,(H,24,26,31)/b17-12+/t14-/m1/s1
InChIKeyGYCQPNOILMNDLI-RFRKOGIWSA-N
MW440.52 g/mol
LogP3.71
Rot. Bonds7

About (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126101497) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126101497
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C23H24N2O5S/c1-5-14(2)30-19-9-7-6-8-15(19)12-17-21(26)24-23(31)25(22(17)27)18-11-10-16(28-3)13-20(18)29-4/h6-14H,5H2,1-4H3,(H,24,26,31)/b17-12+/t14-/m1/s1
InChIKeyGYCQPNOILMNDLI-RFRKOGIWSA-N
XLogP3.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione 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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071579
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227321
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126109684
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883647

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126101497) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2OC)C1=O.
What is the InChIKey of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GYCQPNOILMNDLI-RFRKOGIWSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-5-14(2)30-19-9-7-6-8-15(19)12-17-21(26)24-23(31)25(22(17)27)18-11-10-16(28-3)13-20(18)29-4/h6-14H,5H2,1-4H3,(H,24,26,31)/b17-12+/t14-/m1/s1.
What are the key properties of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 440.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).