1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C18H13Cl2NO3S — CID 110570858

IUPAC1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3S/c19-12-3-1-11(2-4-12)15-16(25-10-9-22)18(24)21(17(15)23)14-7-5-13(20)6-8-14/h1-8,22H,9-10H2
InChIKeyTYVGVBGONIZKQQ-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.00
Rot. Bonds5

About 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110570858) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110570858
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3S/c19-12-3-1-11(2-4-12)15-16(25-10-9-22)18(24)21(17(15)23)14-7-5-13(20)6-8-14/h1-8,22H,9-10H2
InChIKeyTYVGVBGONIZKQQ-UHFFFAOYSA-N
XLogP4.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110570858) is 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is TYVGVBGONIZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c19-12-3-1-11(2-4-12)15-16(25-10-9-22)18(24)21(17(15)23)14-7-5-13(20)6-8-14/h1-8,22H,9-10H2.
What are the key properties of 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 394.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).