2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile

C21H17BrN4O5S — CID 137035766

About 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile

2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 137035766) has the molecular formula C21H17BrN4O5S and a molecular weight of 517.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
• PubChem CID: 137035766
• Molecular Formula: C21H17BrN4O5S
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.01
• IUPAC Name: 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
• SMILES: COc1cc(/C=C2\S/C(=N/c3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(Br)c1OCC#N
• InChI: InChI=1S/C21H17BrN4O5S/c1-11-6-14(10-16(12(11)2)26(28)29)24-21-25-20(27)18(32-21)9-13-7-15(22)19(31-5-4-23)17(8-13)30-3/h6-10H,5H2,1-3H3,(H,24,25,27)/b18-9-
• InChIKey: XICMQWGDXVMSFD-NVMNQCDNSA-N
• XLogP: 4.78
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?

The IUPAC name of 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile (CID 137035766) is 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(/C=C2\S/C(=N/c3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(Br)c1OCC#N.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?

The InChIKey is XICMQWGDXVMSFD-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H17BrN4O5S/c1-11-6-14(10-16(12(11)2)26(28)29)24-21-25-20(27)18(32-21)9-13-7-15(22)19(31-5-4-23)17(8-13)30-3/h6-10H,5H2,1-3H3,(H,24,25,27)/b18-9-.

What are the key properties of 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?

2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 517.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 137035766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).