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

C26H27ClN4O3S — CID 41029301

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

(6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 41029301) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 41029301
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)ccc2OCCOc2ccc([C@H](C)CC)cc2)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C26H27ClN4O3S/c1-4-16(3)17-6-9-20(10-7-17)33-12-13-34-22-11-8-19(27)14-18(22)15-21-24(28)31-26(29-25(21)32)35-23(5-2)30-31/h6-11,14-16,28H,4-5,12-13H2,1-3H3/b21-15-,28-24-/t16-/m1/s1
• InChIKey: ZPALGTHZKCJRAS-UQTWSTFQSA-N
• XLogP: 6.34
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	6.34
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': '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-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 41029301) is (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)ccc2OCCOc2ccc([C@H](C)CC)cc2)/C(=O)N=C2SC(CC)=NN2/1.

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

The InChIKey is ZPALGTHZKCJRAS-UQTWSTFQSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-4-16(3)17-6-9-20(10-7-17)33-12-13-34-22-11-8-19(27)14-18(22)15-21-24(28)31-26(29-25(21)32)35-23(5-2)30-31/h6-11,14-16,28H,4-5,12-13H2,1-3H3/b21-15-,28-24-/t16-/m1/s1.

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

(6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 511.05 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 41029301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).