4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile

C25H20Br2Cl2N4O5S3 — CID 158967863

About 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile

4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile (PubChem CID 158967863) has the molecular formula C25H20Br2Cl2N4O5S3 and a molecular weight of 783.37 g/mol. Its IUPAC name is 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile
• PubChem CID: 158967863
• Molecular Formula: C25H20Br2Cl2N4O5S3
• Molecular Weight: 783.37 g/mol
• Exact Mass: 779.83
• IUPAC Name: 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile
• SMILES: Cc1nc(Br)sc1COS(C)(=O)=O.Cc1nc(Br)sc1COc1ccc(C#N)c(Cl)c1.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C12H8BrClN2OS.C7H4ClNO.C6H8BrNO3S2/c1-7-11(18-12(13)16-7)6-17-9-3-2-8(5-15)10(14)4-9;8-7-3-6(10)2-1-5(7)4-9;1-4-5(12-6(7)8-4)3-11-13(2,9)10/h2-4H,6H2,1H3;1-3,10H;3H2,1-2H3
• InChIKey: JNKYTZFNQCORBR-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 146.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.37
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile?

The IUPAC name of 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile (CID 158967863) is 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile.

What is the SMILES notation for 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile?

The canonical SMILES for 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile is Cc1nc(Br)sc1COS(C)(=O)=O.Cc1nc(Br)sc1COc1ccc(C#N)c(Cl)c1.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile?

The InChIKey is JNKYTZFNQCORBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS.C7H4ClNO.C6H8BrNO3S2/c1-7-11(18-12(13)16-7)6-17-9-3-2-8(5-15)10(14)4-9;8-7-3-6(10)2-1-5(7)4-9;1-4-5(12-6(7)8-4)3-11-13(2,9)10/h2-4H,6H2,1H3;1-3,10H;3H2,1-2H3.

What are the key properties of 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile?

4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile has a molecular weight of 783.37 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorobenzonitrile;(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl methanesulfonate;2-chloro-4-hydroxybenzonitrile is sourced from PubChem (CID 158967863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).