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

C23H24N2O4S — CID 126227321

IUPAC(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cccc1OC
InChIInChI=1S/C23H24N2O4S/c1-5-15(3)29-20-16(10-8-12-19(20)28-4)13-17-21(26)24-23(30)25(22(17)27)18-11-7-6-9-14(18)2/h6-13,15H,5H2,1-4H3,(H,24,26,30)/b17-13+/t15-/m1/s1
InChIKeyLENQQVBXMJZCQQ-OVGFGYAMSA-N
MW424.52 g/mol
LogP4.01
Rot. Bonds6

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

(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126227321) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126227321
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cccc1OC
InChIInChI=1S/C23H24N2O4S/c1-5-15(3)29-20-16(10-8-12-19(20)28-4)13-17-21(26)24-23(30)25(22(17)27)18-11-7-6-9-14(18)2/h6-13,15H,5H2,1-4H3,(H,24,26,30)/b17-13+/t15-/m1/s1
InChIKeyLENQQVBXMJZCQQ-OVGFGYAMSA-N
XLogP4.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
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 (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016018
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101497
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126250611
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126145896
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126227321) is (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cccc1OC.
What is the InChIKey of (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LENQQVBXMJZCQQ-OVGFGYAMSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-5-15(3)29-20-16(10-8-12-19(20)28-4)13-17-21(26)24-23(30)25(22(17)27)18-11-7-6-9-14(18)2/h6-13,15H,5H2,1-4H3,(H,24,26,30)/b17-13+/t15-/m1/s1.
What are the key properties of (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 424.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).