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

C29H22ClN5O2S — CID 56691592

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

(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56691592) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56691592
• Molecular Formula: C29H22ClN5O2S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.12
• IUPAC Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C29H22ClN5O2S/c1-18-10-12-20(13-11-18)37-15-14-34-17-19(21-6-3-5-9-25(21)34)16-23-26(31)35-29(32-27(23)36)38-28(33-35)22-7-2-4-8-24(22)30/h2-13,16-17,31H,14-15H2,1H3/b23-16+,31-26-
• InChIKey: SEHAGELYRIJQIW-XCRMQUSSSA-N
• XLogP: 6.35
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	6.35
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 (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56691592) is (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

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

The InChIKey is SEHAGELYRIJQIW-XCRMQUSSSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c1-18-10-12-20(13-11-18)37-15-14-34-17-19(21-6-3-5-9-25(21)34)16-23-26(31)35-29(32-27(23)36)38-28(33-35)22-7-2-4-8-24(22)30/h2-13,16-17,31H,14-15H2,1H3/b23-16+,31-26-.

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

(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 540.05 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56691592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).