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

C28H21ClN6O2S — CID 6044544

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

(6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6044544) has the molecular formula C28H21ClN6O2S and a molecular weight of 541.04 g/mol. Its IUPAC name is (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6044544
• Molecular Formula: C28H21ClN6O2S
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.11
• IUPAC Name: (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C28H21ClN6O2S/c29-20-8-10-21(11-9-20)37-14-4-13-34-17-19(22-6-1-2-7-24(22)34)15-23-25(30)35-28(32-26(23)36)38-27(33-35)18-5-3-12-31-16-18/h1-3,5-12,15-17,30H,4,13-14H2/b23-15-,30-25-
• InChIKey: WNHBFVYREDILHZ-JYJKNZQJSA-N
• XLogP: 5.83
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	5.83
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': '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)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6044544) is (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is WNHBFVYREDILHZ-JYJKNZQJSA-N. The full InChI is InChI=1S/C28H21ClN6O2S/c29-20-8-10-21(11-9-20)37-14-4-13-34-17-19(22-6-1-2-7-24(22)34)15-23-25(30)35-28(32-26(23)36)38-27(33-35)18-5-3-12-31-16-18/h1-3,5-12,15-17,30H,4,13-14H2/b23-15-,30-25-.

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

(6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 541.04 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6044544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).