2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

C21H18BrN3O3S — CID 6505181

IUPAC2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESC/N=C1/S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C
InChIInChI=1S/C21H18BrN3O3S/c1-24-21-25(2)20(26)19(29-21)9-15-8-17(27-3)18(10-16(15)22)28-12-14-7-5-4-6-13(14)11-23/h4-10H,12H2,1-3H3/b19-9-,24-21+
InChIKeyZDOCJKHODZHDNI-RORGJZCMSA-N
MW472.36 g/mol
LogP4.44
Rot. Bonds5

About 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 6505181) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID6505181
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESC/N=C1/S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C
InChIInChI=1S/C21H18BrN3O3S/c1-24-21-25(2)20(26)19(29-21)9-15-8-17(27-3)18(10-16(15)22)28-12-14-7-5-4-6-13(14)11-23/h4-10H,12H2,1-3H3/b19-9-,24-21+
InChIKeyZDOCJKHODZHDNI-RORGJZCMSA-N
XLogP4.44
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 6505181) is 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is C/N=C1/S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C.
What is the InChIKey of 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is ZDOCJKHODZHDNI-RORGJZCMSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-24-21-25(2)20(26)19(29-21)9-15-8-17(27-3)18(10-16(15)22)28-12-14-7-5-4-6-13(14)11-23/h4-10H,12H2,1-3H3/b19-9-,24-21+.
What are the key properties of 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 472.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 6505181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).