1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H13ClN2O5S — CID 90750515

IUPAC1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2occ(C=C3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)c2c1
InChIInChI=1S/C21H13ClN2O5S/c1-28-14-6-7-17-15(9-14)18(25)11(10-29-17)8-16-19(26)23-21(30)24(20(16)27)13-4-2-12(22)3-5-13/h2-10H,1H3,(H,23,26,30)
InChIKeyCBYFKRPEHSIITJ-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90750515) has the molecular formula C21H13ClN2O5S and a molecular weight of 440.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90750515
Molecular FormulaC21H13ClN2O5S
Molecular Weight440.86 g/mol
Exact Mass440.02
IUPAC Name1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2occ(C=C3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)c2c1
InChIInChI=1S/C21H13ClN2O5S/c1-28-14-6-7-17-15(9-14)18(25)11(10-29-17)8-16-19(26)23-21(30)24(20(16)27)13-4-2-12(22)3-5-13/h2-10H,1H3,(H,23,26,30)
InChIKeyCBYFKRPEHSIITJ-UHFFFAOYSA-N
XLogP3.29
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.29
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

(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91563753
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91070679
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4746431
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
(5Z)-1-(4-bromophenyl)-5-[(7-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122721
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6817176

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90750515) is 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc2occ(C=C3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)c2c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CBYFKRPEHSIITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O5S/c1-28-14-6-7-17-15(9-14)18(25)11(10-29-17)8-16-19(26)23-21(30)24(20(16)27)13-4-2-12(22)3-5-13/h2-10H,1H3,(H,23,26,30).
What are the key properties of 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 440.86 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90750515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).