2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H16BrNO5S2 — CID 2902925

IUPAC2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H16BrNO5S2/c1-26-16-8-13(9-17-19(25)22(10-18(23)24)20(28)29-17)4-7-15(16)27-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyOAZRLERDZQUEPX-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.32
Rot. Bonds7

About 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2902925) has the molecular formula C20H16BrNO5S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2902925
Molecular FormulaC20H16BrNO5S2
Molecular Weight494.39 g/mol
Exact Mass492.97
IUPAC Name2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H16BrNO5S2/c1-26-16-8-13(9-17-19(25)22(10-18(23)24)20(28)29-17)4-7-15(16)27-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyOAZRLERDZQUEPX-UHFFFAOYSA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[(5E)-5-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18532717
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5181069
2-[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5050833
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014631
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 17186103
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
2-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2852831
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520
3-[5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5122704
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224268

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2902925) is 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OAZRLERDZQUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO5S2/c1-26-16-8-13(9-17-19(25)22(10-18(23)24)20(28)29-17)4-7-15(16)27-11-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 494.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2902925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).