(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione

C22H22N2O7S — CID 126097412

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C22H22N2O7S/c1-27-13-6-7-15(17(10-13)29-3)24-21(26)14(20(25)23-22(24)32)8-12-9-18(30-4)19(31-5)11-16(12)28-2/h6-11H,1-5H3,(H,23,25,32)/b14-8+
InChIKeySPGFBROCMWQAPM-RIYZIHGNSA-N
MW458.49 g/mol
LogP2.56
Rot. Bonds7

About (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 126097412) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID126097412
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C22H22N2O7S/c1-27-13-6-7-15(17(10-13)29-3)24-21(26)14(20(25)23-22(24)32)8-12-9-18(30-4)19(31-5)11-16(12)28-2/h6-11H,1-5H3,(H,23,25,32)/b14-8+
InChIKeySPGFBROCMWQAPM-RIYZIHGNSA-N
XLogP2.56
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5E)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126145648
(5E)-1-(2,4-dimethoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071579
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082165
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305207
1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305206
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101497
(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126122356
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 126097412) is (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is SPGFBROCMWQAPM-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-27-13-6-7-15(17(10-13)29-3)24-21(26)14(20(25)23-22(24)32)8-12-9-18(30-4)19(31-5)11-16(12)28-2/h6-11H,1-5H3,(H,23,25,32)/b14-8+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 458.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126097412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).