4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C25H18N4OS2 — CID 172645861

IUPAC4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc(C#N)cc4)S3)ccc21
InChIInChI=1S/C25H18N4OS2/c1-2-29-19-5-3-4-6-21(19)31-22-14-18(11-12-20(22)29)27-25-28-24(30)23(32-25)13-16-7-9-17(15-26)10-8-16/h3-14H,2H2,1H3,(H,27,28,30)
InChIKeyALMAENKMEFLURQ-UHFFFAOYSA-N
MW454.58 g/mol
LogP6.07
Rot. Bonds3

About 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 172645861) has the molecular formula C25H18N4OS2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID172645861
Molecular FormulaC25H18N4OS2
Molecular Weight454.58 g/mol
Exact Mass454.09
IUPAC Name4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc(C#N)cc4)S3)ccc21
InChIInChI=1S/C25H18N4OS2/c1-2-29-19-5-3-4-6-21(19)31-22-14-18(11-12-20(22)29)27-25-28-24(30)23(32-25)13-16-7-9-17(15-26)10-8-16/h3-14H,2H2,1H3,(H,27,28,30)
InChIKeyALMAENKMEFLURQ-UHFFFAOYSA-N
XLogP6.07
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile with MolForge

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Related Compounds

4-Hydroxy-2-(2-oxo-2-phenothiazin-10-yl-ethylsulfanyl)-6-phenyl-pyrimidine-5-carbonitrile
CID 135520808
3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;ethane
CID 142860587
2-((10-Ethyl-10h-phenothiazin-3-yl)imino)-5-(4-nitrobenzylidene)thiazolidin-4-one
CID 172645877
2-(5-(4-cyanobenzylidene)-4-oxothiazolidin-2-ylidene)-N-(10-ethyl-10h-phenothiazin-3-yl)acetamide
CID 172645885
3-[[(5Z)-3-benzyl-5-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methylamino]-3H-1,4-benzothiazin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860588
2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine
CID 20626611
3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
CID 20626624
3-[[(5Z)-3-benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
CID 20626630
2-[2-[3-Benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine
CID 73690417
3-[[3-Benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
CID 73690427
3-[[3-Benzyl-5-[6-(3-cyanopropylamino)-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
CID 73690430
(5Z)-3-benzyl-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-2-[(4-methylphenyl)methylimino]-1,3-thiazolidin-4-one;ethane;molecular hydrogen
CID 142264377

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 172645861) is 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is CCN1c2ccccc2Sc2cc(/N=C3\NC(=O)C(=Cc4ccc(C#N)cc4)S3)ccc21.
What is the InChIKey of 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is ALMAENKMEFLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS2/c1-2-29-19-5-3-4-6-21(19)31-22-14-18(11-12-20(22)29)27-25-28-24(30)23(32-25)13-16-7-9-17(15-26)10-8-16/h3-14H,2H2,1H3,(H,27,28,30).
What are the key properties of 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 454.58 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(10-ethylphenothiazin-3-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 172645861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).