(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

C21H16BrNO4S — CID 126059524

IUPAC(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O
InChIInChI=1S/C21H16BrNO4S/c1-2-11-27-18-9-8-16(22)13-15(18)14-19-20(24)23(21(25)28-19)10-12-26-17-6-4-3-5-7-17/h1,3-9,13-14H,10-12H2/b19-14-
InChIKeyXMSGZMTUXPUAIE-RGEXLXHISA-N
MW458.33 g/mol
LogP4.58
Rot. Bonds7

About (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126059524) has the molecular formula C21H16BrNO4S and a molecular weight of 458.33 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126059524
Molecular FormulaC21H16BrNO4S
Molecular Weight458.33 g/mol
Exact Mass457.00
IUPAC Name(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O
InChIInChI=1S/C21H16BrNO4S/c1-2-11-27-18-9-8-16(22)13-15(18)14-19-20(24)23(21(25)28-19)10-12-26-17-6-4-3-5-7-17/h1,3-9,13-14H,10-12H2/b19-14-
InChIKeyXMSGZMTUXPUAIE-RGEXLXHISA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126060766
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126049851
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051271
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126136100
(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498451
(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126155395
2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126013368
(5Z)-3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2331060
3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5215506
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126059524) is (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XMSGZMTUXPUAIE-RGEXLXHISA-N. The full InChI is InChI=1S/C21H16BrNO4S/c1-2-11-27-18-9-8-16(22)13-15(18)14-19-20(24)23(21(25)28-19)10-12-26-17-6-4-3-5-7-17/h1,3-9,13-14H,10-12H2/b19-14-.
What are the key properties of (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 458.33 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126059524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).