1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile

C21H19N5OS — CID 25198263

IUPAC1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile
SMILESCc1ccc(N2CC(C#N)=C(N/N=C3\SCC(=O)N3c3ccccc3)C2)cc1
InChIInChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)25-12-16(11-22)19(13-25)23-24-21-26(20(27)14-28-21)18-5-3-2-4-6-18/h2-10,23H,12-14H2,1H3/b24-21-
InChIKeyPVYIWHFIMDIECB-FLFQWRMESA-N
MW389.48 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile

1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 25198263) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile
PubChem CID25198263
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile
SMILESCc1ccc(N2CC(C#N)=C(N/N=C3\SCC(=O)N3c3ccccc3)C2)cc1
InChIInChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)25-12-16(11-22)19(13-25)23-24-21-26(20(27)14-28-21)18-5-3-2-4-6-18/h2-10,23H,12-14H2,1H3/b24-21-
InChIKeyPVYIWHFIMDIECB-FLFQWRMESA-N
XLogP3.23
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile (CID 25198263) is 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile is Cc1ccc(N2CC(C#N)=C(N/N=C3\SCC(=O)N3c3ccccc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is PVYIWHFIMDIECB-FLFQWRMESA-N. The full InChI is InChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)25-12-16(11-22)19(13-25)23-24-21-26(20(27)14-28-21)18-5-3-2-4-6-18/h2-10,23H,12-14H2,1H3/b24-21-.
What are the key properties of 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile?
1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 389.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(2Z)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 25198263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).