(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one

C20H16BrN3O2S — CID 135626186

IUPAC(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESO=C(CC1S/C(=N/N=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-16-10-8-15(9-11-16)17(25)13-18-19(26)23-20(27-18)24-22-12-4-7-14-5-2-1-3-6-14/h1-12,18H,13H2,(H,23,24,26)
InChIKeyCBHOOEVNTPXVEI-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.31
Rot. Bonds6

About (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one

(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one (PubChem CID 135626186) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
PubChem CID135626186
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESO=C(CC1S/C(=N/N=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-16-10-8-15(9-11-16)17(25)13-18-19(26)23-20(27-18)24-22-12-4-7-14-5-2-1-3-6-14/h1-12,18H,13H2,(H,23,24,26)
InChIKeyCBHOOEVNTPXVEI-UHFFFAOYSA-N
XLogP4.31
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-phenacyl-2-[(Z)-[(Z)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135754176
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469
2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421
2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135744312
(2E)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135942077
(2E)-2-(cinnamylidenehydrazinylidene)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 135763240
(2Z,5R)-5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136694759
2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136829914
2-[[2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135435276
N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136822684
2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135588756
N-(2-methylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135852298

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one (CID 135626186) is (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one is O=C(CC1S/C(=N/N=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1.
What is the InChIKey of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The InChIKey is CBHOOEVNTPXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c21-16-10-8-15(9-11-16)17(25)13-18-19(26)23-20(27-18)24-22-12-4-7-14-5-2-1-3-6-14/h1-12,18H,13H2,(H,23,24,26).
What are the key properties of (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one?
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one has a molecular weight of 442.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-(cinnamylidenehydrazinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135626186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).