2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C24H18BrNO6S — CID 126131626

IUPAC2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C24H18BrNO6S/c1-31-19-10-15(11-20-23(29)26(12-21(27)28)24(30)33-20)9-18(25)22(19)32-13-14-6-7-16-4-2-3-5-17(16)8-14/h2-11H,12-13H2,1H3,(H,27,28)/b20-11+
InChIKeyCWBZNLTZQSRCIW-RGVLZGJSSA-N
MW528.38 g/mol
LogP5.31
Rot. Bonds7

About 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126131626) has the molecular formula C24H18BrNO6S and a molecular weight of 528.38 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126131626
Molecular FormulaC24H18BrNO6S
Molecular Weight528.38 g/mol
Exact Mass527.00
IUPAC Name2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C24H18BrNO6S/c1-31-19-10-15(11-20-23(29)26(12-21(27)28)24(30)33-20)9-18(25)22(19)32-13-14-6-7-16-4-2-3-5-17(16)8-14/h2-11H,12-13H2,1H3,(H,27,28)/b20-11+
InChIKeyCWBZNLTZQSRCIW-RGVLZGJSSA-N
XLogP5.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.38
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126053547
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126250903
2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142408
2-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126133931
2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126115507
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126079792
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210289
2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246889
3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126064453
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126263214
4-[[2-bromo-6-methoxy-4-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126247124

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126131626) is 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CWBZNLTZQSRCIW-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H18BrNO6S/c1-31-19-10-15(11-20-23(29)26(12-21(27)28)24(30)33-20)9-18(25)22(19)32-13-14-6-7-16-4-2-3-5-17(16)8-14/h2-11H,12-13H2,1H3,(H,27,28)/b20-11+.
What are the key properties of 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 528.38 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126131626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).