N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide

C24H22ClN3O3S — CID 2517811

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H22ClN3O3S/c25-18-10-8-16(9-11-18)14-21-23(30)28(24(31)32-21)13-12-26-22(29)7-3-4-17-15-27-20-6-2-1-5-19(17)20/h1-2,5-6,8-11,14-15,27H,3-4,7,12-13H2,(H,26,29)/b21-14+
InChIKeyYMUQADPGXHCPDR-KGENOOAVSA-N
MW467.98 g/mol
LogP5.00
Rot. Bonds8

About N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide (PubChem CID 2517811) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide
PubChem CID2517811
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H22ClN3O3S/c25-18-10-8-16(9-11-18)14-21-23(30)28(24(31)32-21)13-12-26-22(29)7-3-4-17-15-27-20-6-2-1-5-19(17)20/h1-2,5-6,8-11,14-15,27H,3-4,7,12-13H2,(H,26,29)/b21-14+
InChIKeyYMUQADPGXHCPDR-KGENOOAVSA-N
XLogP5.00
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 55.00
H-Bond Donors ≤ 52
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

3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 6227410
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-(1H-indol-3-yl)propanamide
CID 6036831
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 177380589
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2109863
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
N-[2-(1H-indol-3-yl)ethyl]-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227029
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
N-[2-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 4796028
N-[(4-chlorophenyl)methyl]-4-(1H-indol-3-yl)butanamide
CID 2114507
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-(4-chlorophenoxy)ethyl]-4-(1H-indol-3-yl)butanamide
CID 588709

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide (CID 2517811) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide is O=C(CCCc1c[nH]c2ccccc12)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide?
The InChIKey is YMUQADPGXHCPDR-KGENOOAVSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-18-10-8-16(9-11-18)14-21-23(30)28(24(31)32-21)13-12-26-22(29)7-3-4-17-15-27-20-6-2-1-5-19(17)20/h1-2,5-6,8-11,14-15,27H,3-4,7,12-13H2,(H,26,29)/b21-14+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide has a molecular weight of 467.98 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 2517811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).