2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C18H12BrN2O4S- — CID 135627102

IUPAC2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=C1\S/C(=N/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C18H13BrN2O4S/c19-12-5-7-13(8-6-12)20-18-21-17(24)15(26-18)9-11-3-1-2-4-14(11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/p-1/b15-9-
InChIKeyGLYGFBCTTKLYGA-DHDCSXOGSA-M
MW432.28 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 135627102) has the molecular formula C18H12BrN2O4S- and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID135627102
Molecular FormulaC18H12BrN2O4S-
Molecular Weight432.28 g/mol
Exact Mass430.97
IUPAC Name2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=C1\S/C(=N/c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C18H13BrN2O4S/c19-12-5-7-13(8-6-12)20-18-21-17(24)15(26-18)9-11-3-1-2-4-14(11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/p-1/b15-9-
InChIKeyGLYGFBCTTKLYGA-DHDCSXOGSA-M
XLogP2.47
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.47
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'}

Analyze 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
2-[2-[(E)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941589
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948198
(5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137063950
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135431166
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 135627102) is 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is O=C([O-])COc1ccccc1/C=C1\S/C(=N/c2ccc(Br)cc2)NC1=O.
What is the InChIKey of 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is GLYGFBCTTKLYGA-DHDCSXOGSA-M. The full InChI is InChI=1S/C18H13BrN2O4S/c19-12-5-7-13(8-6-12)20-18-21-17(24)15(26-18)9-11-3-1-2-4-14(11)25-10-16(22)23/h1-9H,10H2,(H,22,23)(H,20,21,24)/p-1/b15-9-.
What are the key properties of 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 432.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135627102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).