(2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C20H16ClN3OS2 — CID 124580993

About (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 124580993) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

• Compound Name: (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
• PubChem CID: 124580993
• Molecular Formula: C20H16ClN3OS2
• Molecular Weight: 413.96 g/mol
• Exact Mass: 413.04
• IUPAC Name: (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
• SMILES: [H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)[C@H]1c1nccs1
• InChI: InChI=1S/C20H16ClN3OS2/c1-11-8-13(12(2)24(11)15-5-3-4-14(21)10-15)9-16-18(25)17(19(22)27-16)20-23-6-7-26-20/h3-10,17,22H,1-2H3/b16-9-,22-19-/t17-/m1/s1
• InChIKey: JBIBHSTXVBJSKU-ODOAJQRLSA-N
• XLogP: 5.62
• TPSA: 58.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?

The IUPAC name of (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 124580993) is (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

What is the SMILES notation for (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?

The canonical SMILES for (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)[C@H]1c1nccs1.

What is the InChIKey of (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?

The InChIKey is JBIBHSTXVBJSKU-ODOAJQRLSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-11-8-13(12(2)24(11)15-5-3-4-14(21)10-15)9-16-18(25)17(19(22)27-16)20-23-6-7-26-20/h3-10,17,22H,1-2H3/b16-9-,22-19-/t17-/m1/s1.

What are the key properties of (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?

(2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 413.96 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 124580993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).