methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C23H21ClN2O6S — CID 3928970

IUPACmethyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C23H21ClN2O6S/c1-4-13-5-7-15(8-6-13)26-22(29)16(21(28)25-23(26)33)9-14-10-17(24)20(18(11-14)30-2)32-12-19(27)31-3/h5-11H,4,12H2,1-3H3,(H,25,28,33)
InChIKeyIYDAGBWOZGVMJC-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 3928970) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID3928970
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Namemethyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C23H21ClN2O6S/c1-4-13-5-7-15(8-6-13)26-22(29)16(21(28)25-23(26)33)9-14-10-17(24)20(18(11-14)30-2)32-12-19(27)31-3/h5-11H,4,12H2,1-3H3,(H,25,28,33)
InChIKeyIYDAGBWOZGVMJC-UHFFFAOYSA-N
XLogP3.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-chloro-4-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 1002251
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383275
(5E)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126390407
2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 2583535
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126393876
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126387978
methyl 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
CID 126390813
2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2251625
methyl 2-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
methyl 2-[4-[[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1358016
1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 3928970) is methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1.
What is the InChIKey of methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is IYDAGBWOZGVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-4-13-5-7-15(8-6-13)26-22(29)16(21(28)25-23(26)33)9-14-10-17(24)20(18(11-14)30-2)32-12-19(27)31-3/h5-11H,4,12H2,1-3H3,(H,25,28,33).
What are the key properties of methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 488.95 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3928970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).