2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

C22H17N3OS2 — CID 126355826

IUPAC2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/SC(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C22H17N3OS2/c1-14-18(11-20-21(26)24(2)22(27)28-20)17-9-5-6-10-19(17)25(14)13-16-8-4-3-7-15(16)12-23/h3-11H,13H2,1-2H3/b20-11+
InChIKeyWYPRVHWQSATFKA-RGVLZGJSSA-N
MW403.53 g/mol
LogP4.70
Rot. Bonds3

About 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126355826) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID126355826
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC Name2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/SC(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C22H17N3OS2/c1-14-18(11-20-21(26)24(2)22(27)28-20)17-9-5-6-10-19(17)25(14)13-16-8-4-3-7-15(16)12-23/h3-11H,13H2,1-2H3/b20-11+
InChIKeyWYPRVHWQSATFKA-RGVLZGJSSA-N
XLogP4.70
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3277564
2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126145275
2-[[2-methyl-3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126203050
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362
N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126340207
2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 4110769
2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126282645
2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 135521035
2-[[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126077852
2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 73385831
N-[(Z)-[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]acetamide
CID 126025553
(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354430

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 126355826) is 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is Cc1c(/C=C2/SC(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is WYPRVHWQSATFKA-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H17N3OS2/c1-14-18(11-20-21(26)24(2)22(27)28-20)17-9-5-6-10-19(17)25(14)13-16-8-4-3-7-15(16)12-23/h3-11H,13H2,1-2H3/b20-11+.
What are the key properties of 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 403.53 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126355826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).