2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide

C18H21BrN2O3S — CID 126209589

IUPAC2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)C(C)C
InChIInChI=1S/C18H21BrN2O3S/c1-11(2)21(12(3)4)16(22)10-20-17(23)15(25-18(20)24)9-13-6-5-7-14(19)8-13/h5-9,11-12H,10H2,1-4H3/b15-9-
InChIKeyVTGHNJFRUIATKK-DHDCSXOGSA-N
MW425.35 g/mol
LogP4.13
Rot. Bonds5

About 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide

2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 126209589) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID126209589
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)C(C)C
InChIInChI=1S/C18H21BrN2O3S/c1-11(2)21(12(3)4)16(22)10-20-17(23)15(25-18(20)24)9-13-6-5-7-14(19)8-13/h5-9,11-12H,10H2,1-4H3/b15-9-
InChIKeyVTGHNJFRUIATKK-DHDCSXOGSA-N
XLogP4.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.13
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

2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126218570
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126205494
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377991
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126208913
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 157010850
methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 171981264
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide (CID 126209589) is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O)C(C)C.
What is the InChIKey of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is VTGHNJFRUIATKK-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-11(2)21(12(3)4)16(22)10-20-17(23)15(25-18(20)24)9-13-6-5-7-14(19)8-13/h5-9,11-12H,10H2,1-4H3/b15-9-.
What are the key properties of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide?
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 425.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 126209589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).