[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate

C18H12BrFN2O4S — CID 171129120

IUPAC[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccc(F)cc3)c(OC)c2)S1
InChIInChI=1S/C18H12BrFN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-12(19)15(13)26-17(24)10-2-4-11(20)5-3-10/h2-8H,1H3,(H2,21,22,23)
InChIKeyVJOAJEATXCVZOJ-UHFFFAOYSA-N
MW451.27 g/mol
LogP3.95
Rot. Bonds4

About [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate

[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate (PubChem CID 171129120) has the molecular formula C18H12BrFN2O4S and a molecular weight of 451.27 g/mol. Its IUPAC name is [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
PubChem CID171129120
Molecular FormulaC18H12BrFN2O4S
Molecular Weight451.27 g/mol
Exact Mass449.97
IUPAC Name[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccc(F)cc3)c(OC)c2)S1
InChIInChI=1S/C18H12BrFN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-12(19)15(13)26-17(24)10-2-4-11(20)5-3-10/h2-8H,1H3,(H2,21,22,23)
InChIKeyVJOAJEATXCVZOJ-UHFFFAOYSA-N
XLogP3.95
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 2934385
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 154792556
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5Z)-2-imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777687
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792293
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069550
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 171128489
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate (CID 171129120) is [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate is [H]/N=C1\NC(=O)C(=Cc2cc(Br)c(OC(=O)c3ccc(F)cc3)c(OC)c2)S1.
What is the InChIKey of [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is VJOAJEATXCVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-12(19)15(13)26-17(24)10-2-4-11(20)5-3-10/h2-8H,1H3,(H2,21,22,23).
What are the key properties of [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate?
[2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 451.27 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 171129120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).