(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid

C22H19N3O4S — CID 6223505

IUPAC(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
SMILESCOc1cccc(/N=C2\S/C(=C/C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H19N3O4S/c1-29-16-6-4-5-15(11-16)24-22-25(21(28)19(30-22)12-20(26)27)10-9-14-13-23-18-8-3-2-7-17(14)18/h2-8,11-13,23H,9-10H2,1H3,(H,26,27)/b19-12+,24-22-
InChIKeyQLJCWAAFQYUPJP-RVFNTIOESA-N
MW421.48 g/mol
LogP3.95
Rot. Bonds6

About (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid

(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid (PubChem CID 6223505) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
PubChem CID6223505
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
SMILESCOc1cccc(/N=C2\S/C(=C/C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H19N3O4S/c1-29-16-6-4-5-15(11-16)24-22-25(21(28)19(30-22)12-20(26)27)10-9-14-13-23-18-8-3-2-7-17(14)18/h2-8,11-13,23H,9-10H2,1H3,(H,26,27)/b19-12+,24-22-
InChIKeyQLJCWAAFQYUPJP-RVFNTIOESA-N
XLogP3.95
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50856952
methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6389490
4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3971998
(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126105695
3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3434872
2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126388973
2-[4-bromo-2-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 3961917
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126076193
5-[[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4320349
methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17038481
(5E)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50864875
(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126153215

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The IUPAC name of (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid (CID 6223505) is (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid is COc1cccc(/N=C2\S/C(=C/C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
The InChIKey is QLJCWAAFQYUPJP-RVFNTIOESA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-16-6-4-5-15(11-16)24-22-25(21(28)19(30-22)12-20(26)27)10-9-14-13-23-18-8-3-2-7-17(14)18/h2-8,11-13,23H,9-10H2,1H3,(H,26,27)/b19-12+,24-22-.
What are the key properties of (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid?
(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid has a molecular weight of 421.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid is sourced from PubChem (CID 6223505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).