(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C21H16BrN3O4S — CID 126223980

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)ccc21
InChIInChI=1S/C21H16BrN3O4S/c1-23-15-8-3-12(9-16(15)24(2)20(23)28)10-18-19(27)25(21(29)30-18)11-17(26)13-4-6-14(22)7-5-13/h3-10H,11H2,1-2H3/b18-10+
InChIKeyBPQWXNKZTGYEGT-VCHYOVAHSA-N
MW486.35 g/mol
LogP3.56
Rot. Bonds4

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126223980) has the molecular formula C21H16BrN3O4S and a molecular weight of 486.35 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126223980
Molecular FormulaC21H16BrN3O4S
Molecular Weight486.35 g/mol
Exact Mass485.00
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)ccc21
InChIInChI=1S/C21H16BrN3O4S/c1-23-15-8-3-12(9-16(15)24(2)20(23)28)10-18-19(27)25(21(29)30-18)11-17(26)13-4-6-14(22)7-5-13/h3-10H,11H2,1-2H3/b18-10+
InChIKeyBPQWXNKZTGYEGT-VCHYOVAHSA-N
XLogP3.56
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18773060
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224878
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126224888
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224268
N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 5132537
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230367
2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126366413
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126228722
3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4644045

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126223980) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)ccc21.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BPQWXNKZTGYEGT-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H16BrN3O4S/c1-23-15-8-3-12(9-16(15)24(2)20(23)28)10-18-19(27)25(21(29)30-18)11-17(26)13-4-6-14(22)7-5-13/h3-10H,11H2,1-2H3/b18-10+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 486.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126223980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).