(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile

C19H15Cl2N3O3S — CID 39773143

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(-n2c(C)cc(/C=C(\C#N)S(=O)(=O)c3cc(Cl)ccc3Cl)c2C)no1
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-6-14(13(3)24(11)19-7-12(2)27-23-19)8-16(10-22)28(25,26)18-9-15(20)4-5-17(18)21/h4-9H,1-3H3/b16-8+
InChIKeyJIDBIEBQDDOIDW-LZYBPNLTSA-N
MW436.32 g/mol
LogP5.04
Rot. Bonds4

About (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile (PubChem CID 39773143) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
PubChem CID39773143
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(-n2c(C)cc(/C=C(\C#N)S(=O)(=O)c3cc(Cl)ccc3Cl)c2C)no1
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-6-14(13(3)24(11)19-7-12(2)27-23-19)8-16(10-22)28(25,26)18-9-15(20)4-5-17(18)21/h4-9H,1-3H3/b16-8+
InChIKeyJIDBIEBQDDOIDW-LZYBPNLTSA-N
XLogP5.04
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile (CID 39773143) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile is Cc1cc(-n2c(C)cc(/C=C(\C#N)S(=O)(=O)c3cc(Cl)ccc3Cl)c2C)no1.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is JIDBIEBQDDOIDW-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-11-6-14(13(3)24(11)19-7-12(2)27-23-19)8-16(10-22)28(25,26)18-9-15(20)4-5-17(18)21/h4-9H,1-3H3/b16-8+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 436.32 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 39773143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).