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

C23H22N4O4S — CID 2177880

IUPAC(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)14-12-16-5-2-1-3-6-16)15-19-7-4-13-25(19)17-8-10-18(11-9-17)27(30)31/h4-5,7-11,13,15H,1-3,6,12,14H2,(H,24,28,32)/b20-15+
InChIKeyNLQLJYJMHHNRKZ-HMMYKYKNSA-N
MW450.52 g/mol
LogP3.90
Rot. Bonds6

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

(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2177880) 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-(4-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-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2177880
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)14-12-16-5-2-1-3-6-16)15-19-7-4-13-25(19)17-8-10-18(11-9-17)27(30)31/h4-5,7-11,13,15H,1-3,6,12,14H2,(H,24,28,32)/b20-15+
InChIKeyNLQLJYJMHHNRKZ-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-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1302001
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3570441
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288225
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
4-[2-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 2287905
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3791429

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-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-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2177880) is (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-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-(4-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-(4-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-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NLQLJYJMHHNRKZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-21-20(22(29)26(23(32)24-21)14-12-16-5-2-1-3-6-16)15-19-7-4-13-25(19)17-8-10-18(11-9-17)27(30)31/h4-5,7-11,13,15H,1-3,6,12,14H2,(H,24,28,32)/b20-15+.
What are the key properties of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-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-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2177880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).