5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one

C13H13N3OS — CID 135480767

IUPAC5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(Cc2c[nH]c3ccccc23)S1
InChIInChI=1S/C13H13N3OS/c1-14-13-16-12(17)11(18-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,16,17)
InChIKeyMGWRCTNSQXXMNF-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.93
Rot. Bonds2

About 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one

5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 135480767) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one
PubChem CID135480767
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(Cc2c[nH]c3ccccc23)S1
InChIInChI=1S/C13H13N3OS/c1-14-13-16-12(17)11(18-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,16,17)
InChIKeyMGWRCTNSQXXMNF-UHFFFAOYSA-N
XLogP1.93
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
5-(1H-indol-3-ylmethyl)-2,2,3-trimethylimidazolidin-4-one;hydrochloride
CID 74830761
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
1H-indol-3-ylmethyl(dimethyl)azanium chloride
CID 45033090
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
3-ethyl-1H-indole;methanamine
CID 142222050
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one (CID 135480767) is 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\NC(=O)C(Cc2c[nH]c3ccccc23)S1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is MGWRCTNSQXXMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-14-13-16-12(17)11(18-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,16,17).
What are the key properties of 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one?
5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 259.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).