2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H24ClN5O2S — CID 3598941

About 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3598941) has the molecular formula C30H24ClN5O2S and a molecular weight of 554.08 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3598941
• Molecular Formula: C30H24ClN5O2S
• Molecular Weight: 554.08 g/mol
• Exact Mass: 553.13
• IUPAC Name: 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3c(C)cccc3C)c3ccccc23)C(=O)N=C2SC(c3ccccc3Cl)=NN21
• InChI: InChI=1S/C30H24ClN5O2S/c1-18-8-7-9-19(2)26(18)38-15-14-35-17-20(21-10-4-6-13-25(21)35)16-23-27(32)36-30(33-28(23)37)39-29(34-36)22-11-3-5-12-24(22)31/h3-13,16-17,32H,14-15H2,1-2H3/b23-16?,32-27+
• InChIKey: YDYMEGHVKJMWMS-MMTJDIAPSA-N
• XLogP: 6.66
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.08
LogP ≤ 5	6.66
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3598941) is 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3c(C)cccc3C)c3ccccc23)C(=O)N=C2SC(c3ccccc3Cl)=NN21.

What is the InChIKey of 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is YDYMEGHVKJMWMS-MMTJDIAPSA-N. The full InChI is InChI=1S/C30H24ClN5O2S/c1-18-8-7-9-19(2)26(18)38-15-14-35-17-20(21-10-4-6-13-25(21)35)16-23-27(32)36-30(33-28(23)37)39-29(34-36)22-11-3-5-12-24(22)31/h3-13,16-17,32H,14-15H2,1-2H3/b23-16?,32-27+.

What are the key properties of 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 554.08 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-6-[[1-[2-(2,6-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3598941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).