(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H22N4O4S — CID 1302001

IUPAC(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)13-11-16-6-2-1-3-7-16)15-18-10-5-12-25(18)17-8-4-9-19(14-17)27(30)31/h4-6,8-10,12,14-15H,1-3,7,11,13H2,(H,24,28,32)/b20-15+
InChIKeyJYHXMSCOSQDVHP-HMMYKYKNSA-N
MW450.52 g/mol
LogP3.90
Rot. Bonds6

About (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1302001) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1302001
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)13-11-16-6-2-1-3-7-16)15-18-10-5-12-25(18)17-8-4-9-19(14-17)27(30)31/h4-6,8-10,12,14-15H,1-3,7,11,13H2,(H,24,28,32)/b20-15+
InChIKeyJYHXMSCOSQDVHP-HMMYKYKNSA-N
XLogP3.90
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.90
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177880
1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3570441
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3791429
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345
(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288225
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1302001) is (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JYHXMSCOSQDVHP-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)13-11-16-6-2-1-3-7-16)15-18-10-5-12-25(18)17-8-4-9-19(14-17)27(30)31/h4-6,8-10,12,14-15H,1-3,7,11,13H2,(H,24,28,32)/b20-15+.
What are the key properties of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 450.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1302001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).