1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C31H29ClN4O5S2 — CID 4712860

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4712860) has the molecular formula C31H29ClN4O5S2 and a molecular weight of 637.18 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4712860
• Molecular Formula: C31H29ClN4O5S2
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.13
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC
• InChI: InChI=1S/C31H29ClN4O5S2/c1-3-4-5-16-41-23-11-8-21(17-24(23)40-2)26-25(27(37)20-12-14-33-15-13-20)28(38)29(39)36(26)30-34-35-31(43-30)42-18-19-6-9-22(32)10-7-19/h6-15,17,26,37H,3-5,16,18H2,1-2H3
• InChIKey: IAWBTDXAEVNZDF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4712860) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC.

What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IAWBTDXAEVNZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5S2/c1-3-4-5-16-41-23-11-8-21(17-24(23)40-2)26-25(27(37)20-12-14-33-15-13-20)28(38)29(39)36(26)30-34-35-31(43-30)42-18-19-6-9-22(32)10-7-19/h6-15,17,26,37H,3-5,16,18H2,1-2H3.

What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 637.18 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4712860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).