(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H22ClN3O3S — CID 126106867

IUPAC(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIInChI=1S/C22H22ClN3O3S/c1-14-17(23)7-6-8-18(14)26-21(28)16(20(27)24-22(26)30)13-15-9-10-19(29-15)25-11-4-2-3-5-12-25/h6-10,13H,2-5,11-12H2,1H3,(H,24,27,30)/b16-13+
InChIKeyUGBASZVZUQSSJK-DTQAZKPQSA-N
MW443.96 g/mol
LogP4.45
Rot. Bonds3

About (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126106867) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126106867
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIInChI=1S/C22H22ClN3O3S/c1-14-17(23)7-6-8-18(14)26-21(28)16(20(27)24-22(26)30)13-15-9-10-19(29-15)25-11-4-2-3-5-12-25/h6-10,13H,2-5,11-12H2,1H3,(H,24,27,30)/b16-13+
InChIKeyUGBASZVZUQSSJK-DTQAZKPQSA-N
XLogP4.45
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.45
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'}

Analyze (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110899
(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112392
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107236
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2188213
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102791
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126106867) is (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UGBASZVZUQSSJK-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14-17(23)7-6-8-18(14)26-21(28)16(20(27)24-22(26)30)13-15-9-10-19(29-15)25-11-4-2-3-5-12-25/h6-10,13H,2-5,11-12H2,1H3,(H,24,27,30)/b16-13+.
What are the key properties of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 443.96 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126106867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).