methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H17N3O3S — CID 6389490

IUPACmethyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESC/N=C1\S/C(=C/C(=O)OC)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N3O3S/c1-18-17-20(16(22)14(24-17)9-15(21)23-2)8-7-11-10-19-13-6-4-3-5-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/b14-9+,18-17-
InChIKeyMKULSXGGKRFSKI-QPYPEQPVSA-N
MW343.41 g/mol
LogP2.33
Rot. Bonds4

About methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 6389490) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID6389490
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESC/N=C1\S/C(=C/C(=O)OC)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N3O3S/c1-18-17-20(16(22)14(24-17)9-15(21)23-2)8-7-11-10-19-13-6-4-3-5-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/b14-9+,18-17-
InChIKeyMKULSXGGKRFSKI-QPYPEQPVSA-N
XLogP2.33
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
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

methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17038481
(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
CID 6223505
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
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
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
(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 (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate
CID 13167694
(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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 6389490) is methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is C/N=C1\S/C(=C/C(=O)OC)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is MKULSXGGKRFSKI-QPYPEQPVSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-18-17-20(16(22)14(24-17)9-15(21)23-2)8-7-11-10-19-13-6-4-3-5-12(11)13/h3-6,9-10,19H,7-8H2,1-2H3/b14-9+,18-17-.
What are the key properties of methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 343.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 6389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).