N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H15ClFN3O3S — CID 126232547

IUPACN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C21H15ClFN3O3S/c1-25-10-12(14-4-2-3-5-17(14)25)8-18-20(28)26(21(29)30-18)11-19(27)24-13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,24,27)/b18-8+
InChIKeyVGBOUXDTOHLGHA-QGMBQPNBSA-N
MW443.89 g/mol
LogP4.65
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126232547) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126232547
Molecular FormulaC21H15ClFN3O3S
Molecular Weight443.89 g/mol
Exact Mass443.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C21H15ClFN3O3S/c1-25-10-12(14-4-2-3-5-17(14)25)8-18-20(28)26(21(29)30-18)11-19(27)24-13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,24,27)/b18-8+
InChIKeyVGBOUXDTOHLGHA-QGMBQPNBSA-N
XLogP4.65
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.65
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

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126232265
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1326493
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126223906
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126210558
2-[3-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126278617
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126359515
N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126231265
N-(3-chloro-4-methoxyphenyl)-2-[2,4-dioxo-5-[(1-propylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 3532593
2-[(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126240139
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126352256
methyl 2-chloro-5-[[2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126350663
2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126170045

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126232547) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is VGBOUXDTOHLGHA-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c1-25-10-12(14-4-2-3-5-17(14)25)8-18-20(28)26(21(29)30-18)11-19(27)24-13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H,24,27)/b18-8+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 443.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126232547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).