(6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C24H24N4O5S2 — CID 92660546

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

(6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 92660546) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 92660546
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(O[C@H](C)c3ccccc3)c(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
• InChI: InChI=1S/C24H24N4O5S2/c1-4-32-20-14-16(11-12-19(20)33-15(3)17-9-7-6-8-10-17)13-18-21(25)28-23(26-22(18)29)34-27-24(28)35(30,31)5-2/h6-15,25H,4-5H2,1-3H3/b18-13-,25-21+/t15-/m1/s1
• InChIKey: XFFJJBCNRCARKV-LYWLVKMQSA-N
• XLogP: 4.24
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.24
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 92660546) is (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(O[C@H](C)c3ccccc3)c(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.

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

The InChIKey is XFFJJBCNRCARKV-LYWLVKMQSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-4-32-20-14-16(11-12-19(20)33-15(3)17-9-7-6-8-10-17)13-18-21(25)28-23(26-22(18)29)34-27-24(28)35(30,31)5-2/h6-15,25H,4-5H2,1-3H3/b18-13-,25-21+/t15-/m1/s1.

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

(6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 512.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-ethoxy-4-[(1R)-1-phenylethoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 92660546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).