(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H22FN3O3S — CID 126258577

IUPAC(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)C(=O)NC2=S)c1
InChIInChI=1S/C28H22FN3O3S/c1-2-35-23-8-4-7-22(16-23)32-27(34)24(26(33)30-28(32)36)15-18-9-10-25-20(13-18)11-12-31(25)17-19-5-3-6-21(29)14-19/h3-16H,2,17H2,1H3,(H,30,33,36)/b24-15-
InChIKeyXQIIHIIPKIAHSN-IWIPYMOSSA-N
MW499.57 g/mol
LogP5.06
Rot. Bonds6

About (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126258577) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126258577
Molecular FormulaC28H22FN3O3S
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC Name(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)C(=O)NC2=S)c1
InChIInChI=1S/C28H22FN3O3S/c1-2-35-23-8-4-7-22(16-23)32-27(34)24(26(33)30-28(32)36)15-18-9-10-25-20(13-18)11-12-31(25)17-19-5-3-6-21(29)14-19/h3-16H,2,17H2,1H3,(H,30,33,36)/b24-15-
InChIKeyXQIIHIIPKIAHSN-IWIPYMOSSA-N
XLogP5.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.06
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

(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126237401
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255660
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126252235
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236974
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235534
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(4Z)-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126243302
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126258577) is (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)/C(=C\c3ccc4c(ccn4Cc4cccc(F)c4)c3)C(=O)NC2=S)c1.
What is the InChIKey of (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XQIIHIIPKIAHSN-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-2-35-23-8-4-7-22(16-23)32-27(34)24(26(33)30-28(32)36)15-18-9-10-25-20(13-18)11-12-31(25)17-19-5-3-6-21(29)14-19/h3-16H,2,17H2,1H3,(H,30,33,36)/b24-15-.
What are the key properties of (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 499.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-ethoxyphenyl)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).