1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H10ClN3O5S — CID 91083541

IUPAC1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10ClN3O5S/c19-11-3-7-12(8-4-11)21-17(25)14(16(24)20-18(21)28)9-15(23)10-1-5-13(6-2-10)22(26)27/h1-9H,(H,20,24,28)
InChIKeyNLEYSOYZUQYNCO-UHFFFAOYSA-N
MW415.81 g/mol
LogP2.81
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91083541) has the molecular formula C18H10ClN3O5S and a molecular weight of 415.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91083541
Molecular FormulaC18H10ClN3O5S
Molecular Weight415.81 g/mol
Exact Mass415.00
IUPAC Name1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10ClN3O5S/c19-11-3-7-12(8-4-11)21-17(25)14(16(24)20-18(21)28)9-15(23)10-1-5-13(6-2-10)22(26)27/h1-9H,(H,20,24,28)
InChIKeyNLEYSOYZUQYNCO-UHFFFAOYSA-N
XLogP2.81
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 52.81
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': '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

1-(4-chlorophenyl)-5-(2-naphthalen-2-yl-2-oxoethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91600411
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91201701
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91608986
1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91523476
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91083541) is 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NLEYSOYZUQYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O5S/c19-11-3-7-12(8-4-11)21-17(25)14(16(24)20-18(21)28)9-15(23)10-1-5-13(6-2-10)22(26)27/h1-9H,(H,20,24,28).
What are the key properties of 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 415.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91083541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).