(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione

C17H12ClNO3S — CID 58119699

IUPAC(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCc1ccc(-c2ccc(/C=C3\C(=O)CC(=S)NC3=O)o2)cc1Cl
InChIInChI=1S/C17H12ClNO3S/c1-9-2-3-10(6-13(9)18)15-5-4-11(22-15)7-12-14(20)8-16(23)19-17(12)21/h2-7H,8H2,1H3,(H,19,21,23)/b12-7+
InChIKeyWILDGVQZFAOHEM-KPKJPENVSA-N
MW345.81 g/mol
LogP3.71
Rot. Bonds2

About (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione

(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 58119699) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
PubChem CID58119699
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCc1ccc(-c2ccc(/C=C3\C(=O)CC(=S)NC3=O)o2)cc1Cl
InChIInChI=1S/C17H12ClNO3S/c1-9-2-3-10(6-13(9)18)15-5-4-11(22-15)7-12-14(20)8-16(23)19-17(12)21/h2-7H,8H2,1H3,(H,19,21,23)/b12-7+
InChIKeyWILDGVQZFAOHEM-KPKJPENVSA-N
XLogP3.71
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.71
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)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (CID 58119699) is (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is Cc1ccc(-c2ccc(/C=C3\C(=O)CC(=S)NC3=O)o2)cc1Cl.
What is the InChIKey of (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is WILDGVQZFAOHEM-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-9-2-3-10(6-13(9)18)15-5-4-11(22-15)7-12-14(20)8-16(23)19-17(12)21/h2-7H,8H2,1H3,(H,19,21,23)/b12-7+.
What are the key properties of (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
(3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 345.81 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 58119699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).