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

C19H13BrFN3O3S — CID 137035764

IUPAC2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1OCC#N
InChIInChI=1S/C19H13BrFN3O3S/c1-26-15-9-11(8-14(20)17(15)27-7-6-22)10-16-18(25)24-19(28-16)23-13-4-2-12(21)3-5-13/h2-5,8-10H,7H2,1H3,(H,23,24,25)/b16-10-
InChIKeyVWUHJMWJRGVOEA-YBEGLDIGSA-N
MW462.30 g/mol
LogP4.39
Rot. Bonds5

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

2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 137035764) has the molecular formula C19H13BrFN3O3S and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID137035764
Molecular FormulaC19H13BrFN3O3S
Molecular Weight462.30 g/mol
Exact Mass460.98
IUPAC Name2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1OCC#N
InChIInChI=1S/C19H13BrFN3O3S/c1-26-15-9-11(8-14(20)17(15)27-7-6-22)10-16-18(25)24-19(28-16)23-13-4-2-12(21)3-5-13/h2-5,8-10H,7H2,1H3,(H,23,24,25)/b16-10-
InChIKeyVWUHJMWJRGVOEA-YBEGLDIGSA-N
XLogP4.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 135548501
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137024941
2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 137080139
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
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855
(5Z)-2-(4-fluorophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135589210
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile (CID 137035764) is 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is VWUHJMWJRGVOEA-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H13BrFN3O3S/c1-26-15-9-11(8-14(20)17(15)27-7-6-22)10-16-18(25)24-19(28-16)23-13-4-2-12(21)3-5-13/h2-5,8-10H,7H2,1H3,(H,23,24,25)/b16-10-.
What are the key properties of 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 462.30 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 137035764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).