2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H22N4O3S2 — CID 126343832

About 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126343832) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126343832
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)[C@H]1c1nnc(CC)s1
• InChI: InChI=1S/C25H22N4O3S2/c1-3-21-28-29-25(34-21)22-23(30)20(33-24(22)27)12-15-9-10-18(19(11-15)31-4-2)32-14-17-8-6-5-7-16(17)13-26/h5-12,22,27H,3-4,14H2,1-2H3/b20-12-,27-24-/t22-/m1/s1
• InChIKey: YIEGXEUZXNLXMU-LHGDAHLCSA-N
• XLogP: 5.37
• TPSA: 108.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126343832) is 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile is [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)[C@H]1c1nnc(CC)s1.

What is the InChIKey of 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is YIEGXEUZXNLXMU-LHGDAHLCSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-3-21-28-29-25(34-21)22-23(30)20(33-24(22)27)12-15-9-10-18(19(11-15)31-4-2)32-14-17-8-6-5-7-16(17)13-26/h5-12,22,27H,3-4,14H2,1-2H3/b20-12-,27-24-/t22-/m1/s1.

What are the key properties of 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 490.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126343832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).