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

C25H21ClN2O3S — CID 126259914

IUPAC(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C25H21ClN2O3S/c1-3-15(2)31-22-13-12-16-8-4-5-9-17(16)18(22)14-19-23(29)27-25(32)28(24(19)30)21-11-7-6-10-20(21)26/h4-15H,3H2,1-2H3,(H,27,29,32)/b19-14+/t15-/m0/s1
InChIKeyVCQJLNOTIROBRV-FHHIAAGZSA-N
MW464.97 g/mol
LogP5.50
Rot. Bonds5

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

(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126259914) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126259914
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C25H21ClN2O3S/c1-3-15(2)31-22-13-12-16-8-4-5-9-17(16)18(22)14-19-23(29)27-25(32)28(24(19)30)21-11-7-6-10-20(21)26/h4-15H,3H2,1-2H3,(H,27,29,32)/b19-14+/t15-/m0/s1
InChIKeyVCQJLNOTIROBRV-FHHIAAGZSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.50
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)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
(5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239096
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245605
(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
(4Z)-4-[[2-[(2R)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551057
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(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
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347170
(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1417935

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126259914) is (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@H](C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2Cl)C1=O.
What is the InChIKey of (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VCQJLNOTIROBRV-FHHIAAGZSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-3-15(2)31-22-13-12-16-8-4-5-9-17(16)18(22)14-19-23(29)27-25(32)28(24(19)30)21-11-7-6-10-20(21)26/h4-15H,3H2,1-2H3,(H,27,29,32)/b19-14+/t15-/m0/s1.
What are the key properties of (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 464.97 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126259914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).