(6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H26ClN5O2S — CID 6247557

About (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6247557) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6247557
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)/C(=O)N=C2SC(C(CC)CC)=NN2/1
• InChI: InChI=1S/C24H26ClN5O2S/c1-6-15(7-2)23-28-30-21(26)18(22(31)27-24(30)33-23)11-16-10-13(3)29(14(16)4)17-8-9-20(32-5)19(25)12-17/h8-12,15,26H,6-7H2,1-5H3/b18-11+,26-21-
• InChIKey: BAMQXUIPCRKSFS-MIOXZJIISA-N
• XLogP: 5.81
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6247557) is (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)/C(=O)N=C2SC(C(CC)CC)=NN2/1.

What is the InChIKey of (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is BAMQXUIPCRKSFS-MIOXZJIISA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-6-15(7-2)23-28-30-21(26)18(22(31)27-24(30)33-23)11-16-10-13(3)29(14(16)4)17-8-9-20(32-5)19(25)12-17/h8-12,15,26H,6-7H2,1-5H3/b18-11+,26-21-.

What are the key properties of (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 484.03 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6247557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).