N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C21H18BrClN2O4S — CID 126208175

IUPACN-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H18BrClN2O4S/c1-12(2)29-15-6-3-13(4-7-15)9-18-20(27)25(21(28)30-18)11-19(26)24-14-5-8-16(22)17(23)10-14/h3-10,12H,11H2,1-2H3,(H,24,26)/b18-9-
InChIKeyRODLLVVUTWSOLY-NVMNQCDNSA-N
MW509.81 g/mol
LogP5.56
Rot. Bonds6

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

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126208175) has the molecular formula C21H18BrClN2O4S and a molecular weight of 509.81 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126208175
Molecular FormulaC21H18BrClN2O4S
Molecular Weight509.81 g/mol
Exact Mass507.99
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H18BrClN2O4S/c1-12(2)29-15-6-3-13(4-7-15)9-18-20(27)25(21(28)30-18)11-19(26)24-14-5-8-16(22)17(23)10-14/h3-10,12H,11H2,1-2H3,(H,24,26)/b18-9-
InChIKeyRODLLVVUTWSOLY-NVMNQCDNSA-N
XLogP5.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.81
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126170581
[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126212294
propyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160625
2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126282087
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221102
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126211657
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126208186
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 1334832
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126206002
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126209983

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126208175) is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is RODLLVVUTWSOLY-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H18BrClN2O4S/c1-12(2)29-15-6-3-13(4-7-15)9-18-20(27)25(21(28)30-18)11-19(26)24-14-5-8-16(22)17(23)10-14/h3-10,12H,11H2,1-2H3,(H,24,26)/b18-9-.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 509.81 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126208175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).