2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

C19H15N3O3S2 — CID 171127608

IUPAC2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(=Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)S1
InChIInChI=1S/C19H15N3O3S2/c1-12-6-8-14(9-7-12)27(24,25)22-11-13(15-4-2-3-5-16(15)22)10-17-18(23)21-19(20)26-17/h2-11H,1H3,(H2,20,21,23)
InChIKeyXWCUXVAYDZLVGJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.33
Rot. Bonds3

About 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one

2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 171127608) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID171127608
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(=Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)S1
InChIInChI=1S/C19H15N3O3S2/c1-12-6-8-14(9-7-12)27(24,25)22-11-13(15-4-2-3-5-16(15)22)10-17-18(23)21-19(20)26-17/h2-11H,1H3,(H2,20,21,23)
InChIKeyXWCUXVAYDZLVGJ-UHFFFAOYSA-N
XLogP3.33
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
CID 56834609
(5Z)-5-[[1-(4-fluorophenyl)sulfonylindol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973365
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 171127608) is 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)C(=Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)S1.
What is the InChIKey of 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XWCUXVAYDZLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-12-6-8-14(9-7-12)27(24,25)22-11-13(15-4-2-3-5-16(15)22)10-17-18(23)21-19(20)26-17/h2-11H,1H3,(H2,20,21,23).
What are the key properties of 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one?
2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 397.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 171127608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).