(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H15Br2NO3S — CID 126168559

IUPAC(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C20H15Br2NO3S/c1-2-8-26-17-7-6-16(22)10-14(17)11-18-19(24)23(20(25)27-18)12-13-4-3-5-15(21)9-13/h2-7,9-11H,1,8,12H2/b18-11+
InChIKeyZJBIQIWXJVZXCX-WOJGMQOQSA-N
MW509.22 g/mol
LogP6.01
Rot. Bonds6

About (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126168559) has the molecular formula C20H15Br2NO3S and a molecular weight of 509.22 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126168559
Molecular FormulaC20H15Br2NO3S
Molecular Weight509.22 g/mol
Exact Mass506.91
IUPAC Name(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C20H15Br2NO3S/c1-2-8-26-17-7-6-16(22)10-14(17)11-18-19(24)23(20(25)27-18)12-13-4-3-5-15(21)9-13/h2-7,9-11H,1,8,12H2/b18-11+
InChIKeyZJBIQIWXJVZXCX-WOJGMQOQSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-bromo-2-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126167641
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126173903
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171192
2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126282631
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126182929
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126159573

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126168559) is (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZJBIQIWXJVZXCX-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H15Br2NO3S/c1-2-8-26-17-7-6-16(22)10-14(17)11-18-19(24)23(20(25)27-18)12-13-4-3-5-15(21)9-13/h2-7,9-11H,1,8,12H2/b18-11+.
What are the key properties of (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.22 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-bromophenyl)methyl]-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126168559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).