N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C23H22ClN3O3S — CID 4027503

IUPACN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O
InChIInChI=1S/C23H22ClN3O3S/c24-19-8-4-3-6-17(19)13-20-22(29)27(23(30)31-20)12-10-25-21(28)15-26-11-9-16-5-1-2-7-18(16)14-26/h1-8,13H,9-12,14-15H2,(H,25,28)
InChIKeyHEIGKGQMTYSEMU-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.55
Rot. Bonds6

About N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 4027503) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID4027503
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O
InChIInChI=1S/C23H22ClN3O3S/c24-19-8-4-3-6-17(19)13-20-22(29)27(23(30)31-20)12-10-25-21(28)15-26-11-9-16-5-1-2-7-18(16)14-26/h1-8,13H,9-12,14-15H2,(H,25,28)
InChIKeyHEIGKGQMTYSEMU-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.55
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-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4688828
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 4825472
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083477
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 24638472
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17481607
3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 17473855
N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 24536803
N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27565249
2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4858650
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24602096
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 24670550

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 4027503) is N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is O=C(CN1CCc2ccccc2C1)NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O.
What is the InChIKey of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is HEIGKGQMTYSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c24-19-8-4-3-6-17(19)13-20-22(29)27(23(30)31-20)12-10-25-21(28)15-26-11-9-16-5-1-2-7-18(16)14-26/h1-8,13H,9-12,14-15H2,(H,25,28).
What are the key properties of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 455.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 4027503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).