2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C15H9BrNO5S- — CID 7322138

IUPAC2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O
InChIInChI=1S/C15H10BrNO5S/c1-2-5-17-14(20)12(23-15(17)21)7-9-3-4-11(10(16)6-9)22-8-13(18)19/h1,3-4,6-7H,5,8H2,(H,18,19)/p-1/b12-7+
InChIKeyCNOPCJKZLXPOPW-KPKJPENVSA-M
MW395.21 g/mol
LogP1.25
Rot. Bonds5

About 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 7322138) has the molecular formula C15H9BrNO5S- and a molecular weight of 395.21 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID7322138
Molecular FormulaC15H9BrNO5S-
Molecular Weight395.21 g/mol
Exact Mass393.94
IUPAC Name2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O
InChIInChI=1S/C15H10BrNO5S/c1-2-5-17-14(20)12(23-15(17)21)7-9-3-4-11(10(16)6-9)22-8-13(18)19/h1,3-4,6-7H,5,8H2,(H,18,19)/p-1/b12-7+
InChIKeyCNOPCJKZLXPOPW-KPKJPENVSA-M
XLogP1.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-bromo-6-chloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2276947
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7029230
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1227929
5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2928303
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913988
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 124551263
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287085
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 7322138) is 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is CNOPCJKZLXPOPW-KPKJPENVSA-M. The full InChI is InChI=1S/C15H10BrNO5S/c1-2-5-17-14(20)12(23-15(17)21)7-9-3-4-11(10(16)6-9)22-8-13(18)19/h1,3-4,6-7H,5,8H2,(H,18,19)/p-1/b12-7+.
What are the key properties of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 395.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 7322138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).