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

C17H10ClN3O5S — CID 91201701

IUPAC1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClN3O5S/c18-10-1-3-11(4-2-10)20-16(24)13(15(23)19-17(20)27)8-9-7-12(22)5-6-14(9)21(25)26/h1-8,22H,(H,19,23,27)
InChIKeyBASGCHKGERXZBT-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.79
Rot. Bonds3

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

1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91201701) has the molecular formula C17H10ClN3O5S and a molecular weight of 403.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91201701
Molecular FormulaC17H10ClN3O5S
Molecular Weight403.80 g/mol
Exact Mass403.00
IUPAC Name1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClN3O5S/c18-10-1-3-11(4-2-10)20-16(24)13(15(23)19-17(20)27)8-9-7-12(22)5-6-14(9)21(25)26/h1-8,22H,(H,19,23,27)
InChIKeyBASGCHKGERXZBT-UHFFFAOYSA-N
XLogP2.79
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126195160
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91153117
4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid
CID 90878983
1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083541
1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91347971
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91201701) is 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BASGCHKGERXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5S/c18-10-1-3-11(4-2-10)20-16(24)13(15(23)19-17(20)27)8-9-7-12(22)5-6-14(9)21(25)26/h1-8,22H,(H,19,23,27).
What are the key properties of 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 403.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91201701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).