(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17ClN2O5S — CID 22779751

IUPAC(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)NC2=S)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-26-13-6-4-12(5-7-13)23-19(25)14(18(24)22-20(23)29)8-11-9-16(27-2)17(28-3)10-15(11)21/h4-10H,1-3H3,(H,22,24,29)/b14-8-
InChIKeyIALJDDFXVREYGJ-ZSOIEALJSA-N
MW432.89 g/mol
LogP3.20
Rot. Bonds5

About (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 22779751) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID22779751
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)NC2=S)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-26-13-6-4-12(5-7-13)23-19(25)14(18(24)22-20(23)29)8-11-9-16(27-2)17(28-3)10-15(11)21/h4-10H,1-3H3,(H,22,24,29)/b14-8-
InChIKeyIALJDDFXVREYGJ-ZSOIEALJSA-N
XLogP3.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229543
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
5-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90699585

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 22779751) is (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)NC2=S)cc1.
What is the InChIKey of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IALJDDFXVREYGJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-26-13-6-4-12(5-7-13)23-19(25)14(18(24)22-20(23)29)8-11-9-16(27-2)17(28-3)10-15(11)21/h4-10H,1-3H3,(H,22,24,29)/b14-8-.
What are the key properties of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 432.89 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 22779751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).