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

C23H23ClN2O3S — CID 126254333

IUPAC(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN2O3S/c1-5-15(4)29-20-9-8-16(12-18(20)24)11-17-21(27)25-23(30)26(22(17)28)19-10-13(2)6-7-14(19)3/h6-12,15H,5H2,1-4H3,(H,25,27,30)/b17-11+/t15-/m1/s1
InChIKeyGJHXAZDWOVDZQT-QAEAHILHSA-N
MW442.97 g/mol
LogP4.97
Rot. Bonds5

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

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126254333) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126254333
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN2O3S/c1-5-15(4)29-20-9-8-16(12-18(20)24)11-17-21(27)25-23(30)26(22(17)28)19-10-13(2)6-7-14(19)3/h6-12,15H,5H2,1-4H3,(H,25,27,30)/b17-11+/t15-/m1/s1
InChIKeyGJHXAZDWOVDZQT-QAEAHILHSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209660
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126022204
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3437084
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6527185
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126017347
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126254333) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc1Cl.
What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GJHXAZDWOVDZQT-QAEAHILHSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-5-15(4)29-20-9-8-16(12-18(20)24)11-17-21(27)25-23(30)26(22(17)28)19-10-13(2)6-7-14(19)3/h6-12,15H,5H2,1-4H3,(H,25,27,30)/b17-11+/t15-/m1/s1.
What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 442.97 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126254333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).