(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione

C16H10ClNO3S — CID 53469244

IUPAC(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione
SMILESO=C1NC(=S)C(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C16H10ClNO3S/c17-10-5-3-9(4-6-10)13-14(19)12(15(20)18-16(13)22)8-11-2-1-7-21-11/h1-8,13H,(H,18,20,22)/b12-8+
InChIKeyJJOJTQIKOUSKQC-XYOKQWHBSA-N
MW331.78 g/mol
LogP3.13
Rot. Bonds2

About (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione

(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 53469244) has the molecular formula C16H10ClNO3S and a molecular weight of 331.78 g/mol. Its IUPAC name is (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione
PubChem CID53469244
Molecular FormulaC16H10ClNO3S
Molecular Weight331.78 g/mol
Exact Mass331.01
IUPAC Name(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione
SMILESO=C1NC(=S)C(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C16H10ClNO3S/c17-10-5-3-9(4-6-10)13-14(19)12(15(20)18-16(13)22)8-11-2-1-7-21-11/h1-8,13H,(H,18,20,22)/b12-8+
InChIKeyJJOJTQIKOUSKQC-XYOKQWHBSA-N
XLogP3.13
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione (CID 53469244) is (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione is O=C1NC(=S)C(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccco1.
What is the InChIKey of (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is JJOJTQIKOUSKQC-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H10ClNO3S/c17-10-5-3-9(4-6-10)13-14(19)12(15(20)18-16(13)22)8-11-2-1-7-21-11/h1-8,13H,(H,18,20,22)/b12-8+.
What are the key properties of (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione?
(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 331.78 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 53469244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).