(2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C21H19ClN4OS2 — CID 124577964

About (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 124577964) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

• Compound Name: (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• PubChem CID: 124577964
• Molecular Formula: C21H19ClN4OS2
• Molecular Weight: 443.00 g/mol
• Exact Mass: 442.07
• IUPAC Name: (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• SMILES: [H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)[C@@H]1c1nnc(CC)s1
• InChI: InChI=1S/C21H19ClN4OS2/c1-4-17-24-25-21(29-17)18-19(27)16(28-20(18)23)9-13-8-11(2)26(12(13)3)15-7-5-6-14(22)10-15/h5-10,18,23H,4H2,1-3H3/b16-9-,23-20-/t18-/m0/s1
• InChIKey: WTAFIAOERBNUDQ-ONSUVLJTSA-N
• XLogP: 5.58
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.00
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The IUPAC name of (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 124577964) is (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

What is the SMILES notation for (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The canonical SMILES for (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)[C@@H]1c1nnc(CC)s1.

What is the InChIKey of (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The InChIKey is WTAFIAOERBNUDQ-ONSUVLJTSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-4-17-24-25-21(29-17)18-19(27)16(28-20(18)23)9-13-8-11(2)26(12(13)3)15-7-5-6-14(22)10-15/h5-10,18,23H,4H2,1-3H3/b16-9-,23-20-/t18-/m0/s1.

What are the key properties of (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

(2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 443.00 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 124577964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).