(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C21H15BrClN3OS — CID 137129194

About (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137129194) has the molecular formula C21H15BrClN3OS and a molecular weight of 472.80 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137129194
• Molecular Formula: C21H15BrClN3OS
• Molecular Weight: 472.80 g/mol
• Exact Mass: 470.98
• IUPAC Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1
• InChI: InChI=1S/C21H15BrClN3OS/c1-13-17(23)8-3-9-18(13)24-21-25-20(27)19(28-21)12-16-7-4-10-26(16)15-6-2-5-14(22)11-15/h2-12H,1H3,(H,24,25,27)/b19-12+
• InChIKey: SSGWTMPOCIWDBE-XDHOZWIPSA-N
• XLogP: 6.09
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137129194) is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1.

What is the InChIKey of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is SSGWTMPOCIWDBE-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H15BrClN3OS/c1-13-17(23)8-3-9-18(13)24-21-25-20(27)19(28-21)12-16-7-4-10-26(16)15-6-2-5-14(22)11-15/h2-12H,1H3,(H,24,25,27)/b19-12+.

What are the key properties of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 472.80 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137129194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).