3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile

C18H11BrN2O4S — CID 25009030

IUPAC3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C18H11BrN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)/b16-8-
InChIKeyQBHKKRFRXYNYNA-PXNMLYILSA-N
MW431.27 g/mol
LogP4.45
Rot. Bonds4

About 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile

3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile (PubChem CID 25009030) has the molecular formula C18H11BrN2O4S and a molecular weight of 431.27 g/mol. Its IUPAC name is 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile
PubChem CID25009030
Molecular FormulaC18H11BrN2O4S
Molecular Weight431.27 g/mol
Exact Mass429.96
IUPAC Name3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br
InChIInChI=1S/C18H11BrN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)/b16-8-
InChIKeyQBHKKRFRXYNYNA-PXNMLYILSA-N
XLogP4.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
CID 46916268
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-2-trifluoromethylbenzonitrile
CID 11668937
2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-5-trifluoromethylbenzonitrile
CID 25008680
5-[4-(2-Bromo-4-trifluoromethylphenoxy)-3-methoxybenzylidene]thiazolidine-2,4-dione
CID 25009031
5-(4-Benzyloxy-3-methoxy-benzylidene)-thiazolidine-2,4-dione
CID 1922265
4-(4-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
CID 78350426
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-ethoxyphenoxy]-2-trifluoromethylbenzonitrile
CID 51050931
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-isophthalonitrile
CID 51051121
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-bromobenzoic Acid Methyl Ester
CID 51051123
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-2-methylbenzonitrile
CID 51051230
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-methylbenzonitrile
CID 51051231
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-phthalonitrile
CID 51051232

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile (CID 25009030) is 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile?
The InChIKey is QBHKKRFRXYNYNA-PXNMLYILSA-N. The full InChI is InChI=1S/C18H11BrN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)/b16-8-.
What are the key properties of 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile?
3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile has a molecular weight of 431.27 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzonitrile is sourced from PubChem (CID 25009030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).