(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C19H15N3O6S — CID 6021855

IUPAC(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O6S/c23-8-9-29-16-7-6-12(11-15(16)22(27)28)10-14-17(24)20-19(26)21(18(14)25)13-4-2-1-3-5-13/h1-7,10-11,23H,8-9H2,(H,20,24,26)/b14-10-
InChIKeyKWBSXIBQYVAJRV-UVTDQMKNSA-N
MW413.41 g/mol
LogP2.35
Rot. Bonds6

About (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 6021855) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID6021855
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O6S/c23-8-9-29-16-7-6-12(11-15(16)22(27)28)10-14-17(24)20-19(26)21(18(14)25)13-4-2-1-3-5-13/h1-7,10-11,23H,8-9H2,(H,20,24,26)/b14-10-
InChIKeyKWBSXIBQYVAJRV-UVTDQMKNSA-N
XLogP2.35
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4149818
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6182411
5-[(3-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873245
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 126000468
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 46742277
4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
CID 2254411
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126222696
5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90939742
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 6021855) is (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KWBSXIBQYVAJRV-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H15N3O6S/c23-8-9-29-16-7-6-12(11-15(16)22(27)28)10-14-17(24)20-19(26)21(18(14)25)13-4-2-1-3-5-13/h1-7,10-11,23H,8-9H2,(H,20,24,26)/b14-10-.
What are the key properties of (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 413.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).