2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C20H14ClN3O3S — CID 126132958

IUPAC2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESNC(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14ClN3O3S/c21-13-4-3-5-14(9-13)24-19(26)17(28-20(24)27)8-12-10-23(11-18(22)25)16-7-2-1-6-15(12)16/h1-10H,11H2,(H2,22,25)/b17-8-
InChIKeyMBRJXRVDBVJVDX-IUXPMGMMSA-N
MW411.87 g/mol
LogP4.02
Rot. Bonds4

About 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126132958) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID126132958
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESNC(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14ClN3O3S/c21-13-4-3-5-14(9-13)24-19(26)17(28-20(24)27)8-12-10-23(11-18(22)25)16-7-2-1-6-15(12)16/h1-10H,11H2,(H2,22,25)/b17-8-
InChIKeyMBRJXRVDBVJVDX-IUXPMGMMSA-N
XLogP4.02
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.02
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

2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126220306
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126130798
(5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126221370
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217123
2-[3-[(Z)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126134108
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
CID 126142192
methyl 2-[(5E)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6381294
2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 3887685
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4218373
(5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126194695

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126132958) is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is NC(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is MBRJXRVDBVJVDX-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-13-4-3-5-14(9-13)24-19(26)17(28-20(24)27)8-12-10-23(11-18(22)25)16-7-2-1-6-15(12)16/h1-10H,11H2,(H2,22,25)/b17-8-.
What are the key properties of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 411.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126132958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).