(6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H27N5O3S — CID 6586286

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

(6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6586286) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6586286
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3ccc([C@H](C)CC)cc3)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C29H27N5O3S/c1-3-19(2)21-8-12-24(13-9-21)37-16-15-36-23-10-6-20(7-11-23)17-25-26(30)34-29(32-27(25)35)38-28(33-34)22-5-4-14-31-18-22/h4-14,17-19,30H,3,15-16H2,1-2H3/b25-17-,30-26-/t19-/m1/s1
• InChIKey: FJGDZENGKKOGRK-PESQXDPCSA-N
• XLogP: 5.72
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.72
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-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6586286) is (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]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 (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccc([C@H](C)CC)cc3)cc2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is FJGDZENGKKOGRK-PESQXDPCSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-3-19(2)21-8-12-24(13-9-21)37-16-15-36-23-10-6-20(7-11-23)17-25-26(30)34-29(32-27(25)35)38-28(33-34)22-5-4-14-31-18-22/h4-14,17-19,30H,3,15-16H2,1-2H3/b25-17-,30-26-/t19-/m1/s1.

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

(6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]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 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6586286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).