(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C18H14BrNO3S — CID 1344384

IUPAC(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14BrNO3S/c1-2-23-15-9-8-13(19)10-12(15)11-16-17(21)20(18(22)24-16)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b16-11-
InChIKeyIHNSQYQKKGICTP-WJDWOHSUSA-N
MW404.29 g/mol
LogP5.09
Rot. Bonds4

About (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 1344384) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID1344384
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Name(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14BrNO3S/c1-2-23-15-9-8-13(19)10-12(15)11-16-17(21)20(18(22)24-16)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b16-11-
InChIKeyIHNSQYQKKGICTP-WJDWOHSUSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346237
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336531
3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1305503
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 3994258
(5Z)-5-[(4-ethoxy-2-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 34056376
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3770801
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3825234
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50870836
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196738
(5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6251665

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 1344384) is (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IHNSQYQKKGICTP-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-2-23-15-9-8-13(19)10-12(15)11-16-17(21)20(18(22)24-16)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b16-11-.
What are the key properties of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 404.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1344384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).