5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H16ClN3O5S — CID 1105433

IUPAC5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C27H16ClN3O5S/c28-17-11-13-21(23(15-17)31(34)35)24-14-12-20(36-24)16-22-25(32)29(18-7-3-1-4-8-18)27(37)30(26(22)33)19-9-5-2-6-10-19/h1-16H
InChIKeyMQTAPZRVWVGOIF-UHFFFAOYSA-N
MW529.96 g/mol
LogP6.26
Rot. Bonds5

About 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1105433) has the molecular formula C27H16ClN3O5S and a molecular weight of 529.96 g/mol. Its IUPAC name is 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1105433
Molecular FormulaC27H16ClN3O5S
Molecular Weight529.96 g/mol
Exact Mass529.05
IUPAC Name5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C27H16ClN3O5S/c28-17-11-13-21(23(15-17)31(34)35)24-14-12-20(36-24)16-22-25(32)29(18-7-3-1-4-8-18)27(37)30(26(22)33)19-9-5-2-6-10-19/h1-16H
InChIKeyMQTAPZRVWVGOIF-UHFFFAOYSA-N
XLogP6.26
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 56.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1105433) is 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.
What is the InChIKey of 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MQTAPZRVWVGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClN3O5S/c28-17-11-13-21(23(15-17)31(34)35)24-14-12-20(36-24)16-22-25(32)29(18-7-3-1-4-8-18)27(37)30(26(22)33)19-9-5-2-6-10-19/h1-16H.
What are the key properties of 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 529.96 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1105433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).