6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H27N5O3S — CID 3338693

About 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3338693) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3338693
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C29H27N5O3S/c1-29(2,3)21-8-12-23(13-9-21)37-16-15-36-22-10-6-19(7-11-22)17-24-25(30)34-28(32-26(24)35)38-27(33-34)20-5-4-14-31-18-20/h4-14,17-18,30H,15-16H2,1-3H3/b24-17?,30-25+
• InChIKey: SMYUIWBACVLYQO-RXRISSCKSA-N
• XLogP: 5.50
• TPSA: 100.23 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	525.63
LogP ≤ 5	5.50
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 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3338693) is 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21.

What is the InChIKey of 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is SMYUIWBACVLYQO-RXRISSCKSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-29(2,3)21-8-12-23(13-9-21)37-16-15-36-22-10-6-19(7-11-22)17-24-25(30)34-28(32-26(24)35)38-27(33-34)20-5-4-14-31-18-20/h4-14,17-18,30H,15-16H2,1-3H3/b24-17?,30-25+.

What are the key properties of 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 525.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3338693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).