(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H23ClN2O4S — CID 2173848

IUPAC(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H23ClN2O4S/c1-5-29-19-12-15(11-18(24)20(19)30-6-2)10-17-21(27)25-23(31)26(22(17)28)16-8-13(3)7-14(4)9-16/h7-12H,5-6H2,1-4H3,(H,25,27,31)/b17-10+
InChIKeyQQVCOEKABMSSSK-LICLKQGHSA-N
MW458.97 g/mol
LogP4.59
Rot. Bonds6

About (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2173848) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2173848
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H23ClN2O4S/c1-5-29-19-12-15(11-18(24)20(19)30-6-2)10-17-21(27)25-23(31)26(22(17)28)16-8-13(3)7-14(4)9-16/h7-12H,5-6H2,1-4H3,(H,25,27,31)/b17-10+
InChIKeyQQVCOEKABMSSSK-LICLKQGHSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.59
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'}

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Related Compounds

5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237163
(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016720
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028526
1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331405
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238940
(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021100
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2889818
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349062
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2173848) is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QQVCOEKABMSSSK-LICLKQGHSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-5-29-19-12-15(11-18(24)20(19)30-6-2)10-17-21(27)25-23(31)26(22(17)28)16-8-13(3)7-14(4)9-16/h7-12H,5-6H2,1-4H3,(H,25,27,31)/b17-10+.
What are the key properties of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2173848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).