2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C27H22ClN3O4S — CID 91970131

About 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 91970131) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 91970131
• Molecular Formula: C27H22ClN3O4S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H22ClN3O4S/c1-31-26(32)24(36-27(31)30-20-8-10-21(33-2)11-9-20)14-17-12-22(28)25(23(13-17)34-3)35-16-19-7-5-4-6-18(19)15-29/h4-14H,16H2,1-3H3/b24-14?,30-27+
• InChIKey: BFYQDPAWHMCGGO-ZSGYTCGZSA-N
• XLogP: 6.04
• TPSA: 84.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 91970131) is 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1.

What is the InChIKey of 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is BFYQDPAWHMCGGO-ZSGYTCGZSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-31-26(32)24(36-27(31)30-20-8-10-21(33-2)11-9-20)14-17-12-22(28)25(23(13-17)34-3)35-16-19-7-5-4-6-18(19)15-29/h4-14H,16H2,1-3H3/b24-14?,30-27+.

What are the key properties of 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 520.01 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 91970131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).