(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one

C14H14BrNOS — CID 162672830

IUPAC(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one
SMILESCCCS/C=C1\NC(=O)C=C1c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNOS/c1-2-7-18-9-13-12(8-14(17)16-13)10-3-5-11(15)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b13-9-
InChIKeySCAUDIBBAUXFGA-LCYFTJDESA-N
MW324.24 g/mol
LogP3.95
Rot. Bonds4

About (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one

(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one (PubChem CID 162672830) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one.

Molecular Properties

Compound Name(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one
PubChem CID162672830
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one
SMILESCCCS/C=C1\NC(=O)C=C1c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNOS/c1-2-7-18-9-13-12(8-14(17)16-13)10-3-5-11(15)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b13-9-
InChIKeySCAUDIBBAUXFGA-LCYFTJDESA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one?
The IUPAC name of (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one (CID 162672830) is (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one.
What is the SMILES notation for (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one?
The canonical SMILES for (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one is CCCS/C=C1\NC(=O)C=C1c1ccc(Br)cc1.
What is the InChIKey of (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one?
The InChIKey is SCAUDIBBAUXFGA-LCYFTJDESA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-2-7-18-9-13-12(8-14(17)16-13)10-3-5-11(15)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,16,17)/b13-9-.
What are the key properties of (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one?
(5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one has a molecular weight of 324.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(4-bromophenyl)-5-(propylsulfanylmethylidene)pyrrol-2-one is sourced from PubChem (CID 162672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).