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

C22H21FN2O4S — CID 1285887

IUPAC(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1c(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cccc1OC
InChIInChI=1S/C22H21FN2O4S/c1-4-13(2)29-19-14(6-5-7-18(19)28-3)12-17-20(26)24-22(30)25(21(17)27)16-10-8-15(23)9-11-16/h5-13H,4H2,1-3H3,(H,24,26,30)/b17-12-/t13-/m1/s1
InChIKeyHLQNMBMTHNTABU-KAECEXQPSA-N
MW428.49 g/mol
LogP3.84
Rot. Bonds6

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

(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1285887) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1285887
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1c(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cccc1OC
InChIInChI=1S/C22H21FN2O4S/c1-4-13(2)29-19-14(6-5-7-18(19)28-3)12-17-20(26)24-22(30)25(21(17)27)16-10-8-15(23)9-11-16/h5-13H,4H2,1-3H3,(H,24,26,30)/b17-12-/t13-/m1/s1
InChIKeyHLQNMBMTHNTABU-KAECEXQPSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.84
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 (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(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)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021062
(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-(2,3-dimethylphenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016018
2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126386143
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
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 (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1285887) is (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1c(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cccc1OC.
What is the InChIKey of (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HLQNMBMTHNTABU-KAECEXQPSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-4-13(2)29-19-14(6-5-7-18(19)28-3)12-17-20(26)24-22(30)25(21(17)27)16-10-8-15(23)9-11-16/h5-13H,4H2,1-3H3,(H,24,26,30)/b17-12-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 428.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1285887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).