3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

C27H20ClN3O3S — CID 5059858

About 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (PubChem CID 5059858) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 5059858
• Molecular Formula: C27H20ClN3O3S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.09
• IUPAC Name: 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2-c2ccccc2)c1C
• InChI: InChI=1S/C27H20ClN3O3S/c1-15-23(17(3)32)16(2)30-24(15)25(33)21(14-29)27-31(20-7-5-4-6-8-20)26(34)22(35-27)13-18-9-11-19(28)12-10-18/h4-13,30H,1-3H3
• InChIKey: CWJMHBSZCAVKIM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (CID 5059858) is 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

What is the SMILES notation for 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The canonical SMILES for 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is CC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2-c2ccccc2)c1C.

What is the InChIKey of 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The InChIKey is CWJMHBSZCAVKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c1-15-23(17(3)32)16(2)30-24(15)25(33)21(14-29)27-31(20-7-5-4-6-8-20)26(34)22(35-27)13-18-9-11-19(28)12-10-18/h4-13,30H,1-3H3.

What are the key properties of 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile has a molecular weight of 502.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 5059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).