2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile

C18H17N3O3S — CID 126252801

IUPAC2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCOCCCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O
InChIInChI=1S/C18H17N3O3S/c1-24-10-4-8-21-17(22)16(25-18(21)23)11-13-12-20(9-7-19)15-6-3-2-5-14(13)15/h2-3,5-6,11-12H,4,8-10H2,1H3/b16-11+
InChIKeyJQOORXYCSRFXIF-LFIBNONCSA-N
MW355.42 g/mol
LogP3.24
Rot. Bonds6

About 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile

2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 126252801) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
PubChem CID126252801
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCOCCCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O
InChIInChI=1S/C18H17N3O3S/c1-24-10-4-8-21-17(22)16(25-18(21)23)11-13-12-20(9-7-19)15-6-3-2-5-14(13)15/h2-3,5-6,11-12H,4,8-10H2,1H3/b16-11+
InChIKeyJQOORXYCSRFXIF-LFIBNONCSA-N
XLogP3.24
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4209861
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146559
(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247699
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-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
CID 1283280
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131045
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126140771
(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126219100

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (CID 126252801) is 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is COCCCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O.
What is the InChIKey of 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The InChIKey is JQOORXYCSRFXIF-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-10-4-8-21-17(22)16(25-18(21)23)11-13-12-20(9-7-19)15-6-3-2-5-14(13)15/h2-3,5-6,11-12H,4,8-10H2,1H3/b16-11+.
What are the key properties of 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 355.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126252801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).