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

C24H22N4O2S — CID 4209861

IUPAC2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCOCCCN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C24H22N4O2S/c1-30-15-7-13-28-23(29)22(31-24(28)26-19-8-3-2-4-9-19)16-18-17-27(14-12-25)21-11-6-5-10-20(18)21/h2-6,8-11,16-17H,7,13-15H2,1H3/b22-16?,26-24+
InChIKeyRVMLMOZAWNALIG-HYKFYOIBSA-N
MW430.53 g/mol
LogP4.81
Rot. Bonds7

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

2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 4209861) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
PubChem CID4209861
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCOCCCN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C24H22N4O2S/c1-30-15-7-13-28-23(29)22(31-24(28)26-19-8-3-2-4-9-19)16-18-17-27(14-12-25)21-11-6-5-10-20(18)21/h2-6,8-11,16-17H,7,13-15H2,1H3/b22-16?,26-24+
InChIKeyRVMLMOZAWNALIG-HYKFYOIBSA-N
XLogP4.81
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4675388
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
CID 1283280
2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4310912
3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 5194412
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126104298
3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3663264
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
(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
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3424626
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile (CID 4209861) is 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is COCCCN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)S/C1=N/c1ccccc1.
What is the InChIKey of 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
The InChIKey is RVMLMOZAWNALIG-HYKFYOIBSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-30-15-7-13-28-23(29)22(31-24(28)26-19-8-3-2-4-9-19)16-18-17-27(14-12-25)21-11-6-5-10-20(18)21/h2-6,8-11,16-17H,7,13-15H2,1H3/b22-16?,26-24+.
What are the key properties of 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile?
2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 4209861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).