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

C19H13BrN2O5S2 — CID 135821713

IUPAC2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1SC(=S)N(/N=C/c2cc(Br)ccc2O)C1=O
InChIInChI=1S/C19H13BrN2O5S2/c20-13-5-6-14(23)12(7-13)9-21-22-18(26)16(29-19(22)28)8-11-3-1-2-4-15(11)27-10-17(24)25/h1-9,23H,10H2,(H,24,25)/b16-8?,21-9+
InChIKeyMHFOFCHRWLBUNF-PKYSLXPTSA-N
MW493.36 g/mol
LogP3.85
Rot. Bonds6

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

2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135821713) has the molecular formula C19H13BrN2O5S2 and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID135821713
Molecular FormulaC19H13BrN2O5S2
Molecular Weight493.36 g/mol
Exact Mass491.94
IUPAC Name2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=C1SC(=S)N(/N=C/c2cc(Br)ccc2O)C1=O
InChIInChI=1S/C19H13BrN2O5S2/c20-13-5-6-14(23)12(7-13)9-21-22-18(26)16(29-19(22)28)8-11-3-1-2-4-15(11)27-10-17(24)25/h1-9,23H,10H2,(H,24,25)/b16-8?,21-9+
InChIKeyMHFOFCHRWLBUNF-PKYSLXPTSA-N
XLogP3.85
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
CID 3296438
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
2-[4-bromo-2-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126334399
2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126348815
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6532272
2-[2-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6209412
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166329
2-[2-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415812
2-[2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415907
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3697862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 135821713) is 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=C1SC(=S)N(/N=C/c2cc(Br)ccc2O)C1=O.
What is the InChIKey of 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is MHFOFCHRWLBUNF-PKYSLXPTSA-N. The full InChI is InChI=1S/C19H13BrN2O5S2/c20-13-5-6-14(23)12(7-13)9-21-22-18(26)16(29-19(22)28)8-11-3-1-2-4-15(11)27-10-17(24)25/h1-9,23H,10H2,(H,24,25)/b16-8?,21-9+.
What are the key properties of 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 493.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).