methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate

C30H24N6S2 — CID 22307062

IUPACmethyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
SMILESCSC(=N/N=C/c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C30H24N6S2/c1-37-29(35-31-22-23-14-6-2-7-15-23)34-30-36(26-20-12-5-13-21-26)27(32-24-16-8-3-9-17-24)28(38-30)33-25-18-10-4-11-19-25/h2-22H,1H3/b31-22+,32-27+,33-28-,34-30+,35-29+
InChIKeyUKERFJCBDDAYLK-FRUHOKAUSA-N
MW532.70 g/mol
LogP7.81
Rot. Bonds5

About methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate

methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate (PubChem CID 22307062) has the molecular formula C30H24N6S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate.

Molecular Properties

Compound Namemethyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
PubChem CID22307062
Molecular FormulaC30H24N6S2
Molecular Weight532.70 g/mol
Exact Mass532.15
IUPAC Namemethyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
SMILESCSC(=N/N=C/c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C30H24N6S2/c1-37-29(35-31-22-23-14-6-2-7-15-23)34-30-36(26-20-12-5-13-21-26)27(32-24-16-8-3-9-17-24)28(38-30)33-25-18-10-4-11-19-25/h2-22H,1H3/b31-22+,32-27+,33-28-,34-30+,35-29+
InChIKeyUKERFJCBDDAYLK-FRUHOKAUSA-N
XLogP7.81
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
CID 11839834
2-N-(cinnamylideneamino)-4-N,5-N,3-triphenyl-1,3-thiazolidine-2,4,5-triimine
CID 4139929
4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide
CID 20844068
4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol
CID 135789763
2-[(Z)-[(E)-[3-(4-fluorophenyl)-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenol
CID 135789765
3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one
CID 6259368
1-N,3-N,2-triphenylisoindole-1,3-diimine
CID 10785572
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
(NZ)-N-[(3Z)-2-[(E)-benzylidenehydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine
CID 136815583
(E)-N-[(E)-benzylideneamino]-1-phenylethanimine
CID 177482711
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine
CID 59883865

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The IUPAC name of methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate (CID 22307062) is methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate.
What is the SMILES notation for methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The canonical SMILES for methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate is CSC(=N/N=C/c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The InChIKey is UKERFJCBDDAYLK-FRUHOKAUSA-N. The full InChI is InChI=1S/C30H24N6S2/c1-37-29(35-31-22-23-14-6-2-7-15-23)34-30-36(26-20-12-5-13-21-26)27(32-24-16-8-3-9-17-24)28(38-30)33-25-18-10-4-11-19-25/h2-22H,1H3/b31-22+,32-27+,33-28-,34-30+,35-29+.
What are the key properties of methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate has a molecular weight of 532.70 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate is sourced from PubChem (CID 22307062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).