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

C23H16ClN3O3S — CID 6183694

IUPACN-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H16ClN3O3S/c1-2-11-27-22(29)20(31-23(27)30)12-15-13-26(19-6-4-3-5-18(15)19)14-21(28)25-17-9-7-16(24)8-10-17/h1,3-10,12-13H,11,14H2,(H,25,28)/b20-12-
InChIKeyNODQKKZMUOKNDC-NDENLUEZSA-N
MW449.92 g/mol
LogP4.60
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 6183694) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
PubChem CID6183694
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC NameN-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H16ClN3O3S/c1-2-11-27-22(29)20(31-23(27)30)12-15-13-26(19-6-4-3-5-18(15)19)14-21(28)25-17-9-7-16(24)8-10-17/h1,3-10,12-13H,11,14H2,(H,25,28)/b20-12-
InChIKeyNODQKKZMUOKNDC-NDENLUEZSA-N
XLogP4.60
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(4-chlorophenyl)acetamide
CID 126352256
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6086663
2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126227645
2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126247431
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
N-(4-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126203141
2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126334660
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
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279844
N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126166507
2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126391543

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 6183694) is N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
The InChIKey is NODQKKZMUOKNDC-NDENLUEZSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-2-11-27-22(29)20(31-23(27)30)12-15-13-26(19-6-4-3-5-18(15)19)14-21(28)25-17-9-7-16(24)8-10-17/h1,3-10,12-13H,11,14H2,(H,25,28)/b20-12-.
What are the key properties of N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?
N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 449.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 6183694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).