(6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H24N6O3S — CID 2023687

About (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2023687) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2023687
• Molecular Formula: C29H24N6O3S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.16
• IUPAC Name: (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(CCCOc3ccccc3OC)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C29H24N6O3S/c1-37-24-11-4-5-12-25(24)38-15-7-14-34-18-20(21-9-2-3-10-23(21)34)16-22-26(30)35-29(32-27(22)36)39-28(33-35)19-8-6-13-31-17-19/h2-6,8-13,16-18,30H,7,14-15H2,1H3/b22-16-,30-26-
• InChIKey: AEHKODPRKHHZJR-NVRFVUTMSA-N
• XLogP: 5.18
• TPSA: 105.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2023687) is (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCCOc3ccccc3OC)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

What is the InChIKey of (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is AEHKODPRKHHZJR-NVRFVUTMSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-37-24-11-4-5-12-25(24)38-15-7-14-34-18-20(21-9-2-3-10-23(21)34)16-22-26(30)35-29(32-27(22)36)39-28(33-35)19-8-6-13-31-17-19/h2-6,8-13,16-18,30H,7,14-15H2,1H3/b22-16-,30-26-.

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

(6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 536.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2023687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).