2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile

C16H14N4OS — CID 1283280

IUPAC2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
SMILESC/N=C1/SC(=Cc2cn(CC#N)c3ccccc23)C(=O)N1C
InChIInChI=1S/C16H14N4OS/c1-18-16-19(2)15(21)14(22-16)9-11-10-20(8-7-17)13-6-4-3-5-12(11)13/h3-6,9-10H,8H2,1-2H3/b14-9?,18-16+
InChIKeyLZIYTPGTXKIZPG-FOEPOXOMSA-N
MW310.38 g/mol
LogP2.70
Rot. Bonds2

About 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile

2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile (PubChem CID 1283280) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
PubChem CID1283280
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
SMILESC/N=C1/SC(=Cc2cn(CC#N)c3ccccc23)C(=O)N1C
InChIInChI=1S/C16H14N4OS/c1-18-16-19(2)15(21)14(22-16)9-11-10-20(8-7-17)13-6-4-3-5-12(11)13/h3-6,9-10H,8H2,1-2H3/b14-9?,18-16+
InChIKeyLZIYTPGTXKIZPG-FOEPOXOMSA-N
XLogP2.70
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
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

2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4218373
2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4209861
2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
CID 5186244
N-(furan-2-ylmethyl)-2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1417203
2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4675388
2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 6058252
5-(anthracen-9-ylmethylidene)-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1278994
methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4545290
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4290128
methyl 3-[[5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5036209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile (CID 1283280) is 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is C/N=C1/SC(=Cc2cn(CC#N)c3ccccc23)C(=O)N1C.
What is the InChIKey of 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?
The InChIKey is LZIYTPGTXKIZPG-FOEPOXOMSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-18-16-19(2)15(21)14(22-16)9-11-10-20(8-7-17)13-6-4-3-5-12(11)13/h3-6,9-10H,8H2,1-2H3/b14-9?,18-16+.
What are the key properties of 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile?
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile has a molecular weight of 310.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 1283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).