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

C16H17ClN2O3S — CID 1209660

IUPAC(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc1Cl
InChIInChI=1S/C16H17ClN2O3S/c1-4-9(2)22-13-6-5-10(8-12(13)17)7-11-14(20)18-16(23)19(3)15(11)21/h5-9H,4H2,1-3H3,(H,18,20,23)/b11-7-/t9-/m1/s1
InChIKeyYUWIAYDPDLGEEI-MDXIRLPMSA-N
MW352.84 g/mol
LogP2.77
Rot. Bonds4

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

(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1209660) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1209660
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc1Cl
InChIInChI=1S/C16H17ClN2O3S/c1-4-9(2)22-13-6-5-10(8-12(13)17)7-11-14(20)18-16(23)19(3)15(11)21/h5-9H,4H2,1-3H3,(H,18,20,23)/b11-7-/t9-/m1/s1
InChIKeyYUWIAYDPDLGEEI-MDXIRLPMSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.77
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]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-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40623736
(5E)-1-(3-bromophenyl)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021435
(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)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126235832
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126226670
(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
5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915872
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 7314860
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323932
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323931

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1209660) is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc1Cl.
What is the InChIKey of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YUWIAYDPDLGEEI-MDXIRLPMSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-4-9(2)22-13-6-5-10(8-12(13)17)7-11-14(20)18-16(23)19(3)15(11)21/h5-9H,4H2,1-3H3,(H,18,20,23)/b11-7-/t9-/m1/s1.
What are the key properties of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 352.84 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1209660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).