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

C22H18ClN3O2S — CID 137023087

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

(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137023087) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137023087
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccc(C)c(Cl)c3)S2)cc1
• InChI: InChI=1S/C22H18ClN3O2S/c1-14-5-8-17(12-19(14)23)26-11-3-4-16(26)13-20-21(27)25-22(29-20)24-15-6-9-18(28-2)10-7-15/h3-13H,1-2H3,(H,24,25,27)/b20-13-
• InChIKey: LCFIBAGBJZFWTG-MOSHPQCFSA-N
• XLogP: 5.34
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137023087) is (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3ccc(C)c(Cl)c3)S2)cc1.

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

The InChIKey is LCFIBAGBJZFWTG-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14-5-8-17(12-19(14)23)26-11-3-4-16(26)13-20-21(27)25-22(29-20)24-15-6-9-18(28-2)10-7-15/h3-13H,1-2H3,(H,24,25,27)/b20-13-.

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

(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 423.93 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).