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

C19H14BrN3O6S — CID 137063225

IUPAC2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S1
InChIInChI=1S/C19H14BrN3O6S/c1-10-6-12(23(27)28)3-4-14(10)21-19-22-18(26)16(30-19)8-11-2-5-15(13(20)7-11)29-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,21,22,26)/b16-8+
InChIKeyUNZHDPHJOOWHJR-LZYBPNLTSA-N
MW492.31 g/mol
LogP4.02
Rot. Bonds6

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

2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137063225) has the molecular formula C19H14BrN3O6S and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137063225
Molecular FormulaC19H14BrN3O6S
Molecular Weight492.31 g/mol
Exact Mass490.98
IUPAC Name2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S1
InChIInChI=1S/C19H14BrN3O6S/c1-10-6-12(23(27)28)3-4-14(10)21-19-22-18(26)16(30-19)8-11-2-5-15(13(20)7-11)29-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,21,22,26)/b16-8+
InChIKeyUNZHDPHJOOWHJR-LZYBPNLTSA-N
XLogP4.02
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063187
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137162291
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-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137062988
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019984
(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137019962
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)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165901
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
[4-bromo-2-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063757
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137093802
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137063225) is 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1cc([N+](=O)[O-])ccc1/N=C1/NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S1.
What is the InChIKey of 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UNZHDPHJOOWHJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H14BrN3O6S/c1-10-6-12(23(27)28)3-4-14(10)21-19-22-18(26)16(30-19)8-11-2-5-15(13(20)7-11)29-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,21,22,26)/b16-8+.
What are the key properties of 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 492.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137063225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).