2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H14BrClN2O4S — CID 137162291

IUPAC2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1
InChIInChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(21)8-14(10)22-19-23-18(26)16(28-19)7-11-3-5-15(13(20)6-11)27-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b16-7-
InChIKeyKYYCUTCFKQRKHZ-APSNUPSMSA-N
MW481.76 g/mol
LogP4.77
Rot. Bonds5

About 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137162291) has the molecular formula C19H14BrClN2O4S and a molecular weight of 481.76 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137162291
Molecular FormulaC19H14BrClN2O4S
Molecular Weight481.76 g/mol
Exact Mass479.95
IUPAC Name2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1
InChIInChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(21)8-14(10)22-19-23-18(26)16(28-19)7-11-3-5-15(13(20)6-11)27-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b16-7-
InChIKeyKYYCUTCFKQRKHZ-APSNUPSMSA-N
XLogP4.77
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135492698
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137140598
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 137162362
2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063223
2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063225
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162073
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137173630
2-[4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137173965
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
ethyl 2-[2-bromo-4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137021293
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162601

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137162291) is 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1.
What is the InChIKey of 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KYYCUTCFKQRKHZ-APSNUPSMSA-N. The full InChI is InChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(21)8-14(10)22-19-23-18(26)16(28-19)7-11-3-5-15(13(20)6-11)27-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b16-7-.
What are the key properties of 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 481.76 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137162291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).