6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H24ClN5O4S — CID 5100190

About 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5100190) has the molecular formula C26H24ClN5O4S and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 5100190
• Molecular Formula: C26H24ClN5O4S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.12
• IUPAC Name: 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21
• InChI: InChI=1S/C26H24ClN5O4S/c1-35-21-13-17(6-9-20(21)36-15-16-4-7-18(27)8-5-16)12-19-24(28)32-26(29-25(19)34)37-22(30-32)14-23(33)31-10-2-3-11-31/h4-9,12-13,28H,2-3,10-11,14-15H2,1H3/b19-12?,28-24+
• InChIKey: BQSHIXZBXSNUAP-APSZRJAPSA-N
• XLogP: 4.56
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5100190) is 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21.

What is the InChIKey of 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is BQSHIXZBXSNUAP-APSZRJAPSA-N. The full InChI is InChI=1S/C26H24ClN5O4S/c1-35-21-13-17(6-9-20(21)36-15-16-4-7-18(27)8-5-16)12-19-24(28)32-26(29-25(19)34)37-22(30-32)14-23(33)31-10-2-3-11-31/h4-9,12-13,28H,2-3,10-11,14-15H2,1H3/b19-12?,28-24+.

What are the key properties of 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 538.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5100190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).