4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide

C30H31F3N6OS — CID 172964071

IUPAC4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide
SMILESCC(C)=Cc1ccccc1N1CCS/C1=N\N=C\c1ccc(/C(N)=N/C=N/C2C=CC(OC(F)(F)F)=CC2C)cc1
InChIInChI=1S/C30H31F3N6OS/c1-20(2)16-24-6-4-5-7-27(24)39-14-15-41-29(39)38-37-18-22-8-10-23(11-9-22)28(34)36-19-35-26-13-12-25(17-21(26)3)40-30(31,32)33/h4-13,16-19,21,26H,14-15H2,1-3H3,(H2,34,35,36)/b37-18+,38-29-
InChIKeyZXIBPHHZXJVVTJ-FPJAQWHWSA-N
MW580.68 g/mol
LogP6.78
Rot. Bonds8

About 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide

4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide (PubChem CID 172964071) has the molecular formula C30H31F3N6OS and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide
PubChem CID172964071
Molecular FormulaC30H31F3N6OS
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Name4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide
SMILESCC(C)=Cc1ccccc1N1CCS/C1=N\N=C\c1ccc(/C(N)=N/C=N/C2C=CC(OC(F)(F)F)=CC2C)cc1
InChIInChI=1S/C30H31F3N6OS/c1-20(2)16-24-6-4-5-7-27(24)39-14-15-41-29(39)38-37-18-22-8-10-23(11-9-22)28(34)36-19-35-26-13-12-25(17-21(26)3)40-30(31,32)33/h4-13,16-19,21,26H,14-15H2,1-3H3,(H2,34,35,36)/b37-18+,38-29-
InChIKeyZXIBPHHZXJVVTJ-FPJAQWHWSA-N
XLogP6.78
TPSA87.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide (CID 172964071) is 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide is CC(C)=Cc1ccccc1N1CCS/C1=N\N=C\c1ccc(/C(N)=N/C=N/C2C=CC(OC(F)(F)F)=CC2C)cc1.
What is the InChIKey of 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide?
The InChIKey is ZXIBPHHZXJVVTJ-FPJAQWHWSA-N. The full InChI is InChI=1S/C30H31F3N6OS/c1-20(2)16-24-6-4-5-7-27(24)39-14-15-41-29(39)38-37-18-22-8-10-23(11-9-22)28(34)36-19-35-26-13-12-25(17-21(26)3)40-30(31,32)33/h4-13,16-19,21,26H,14-15H2,1-3H3,(H2,34,35,36)/b37-18+,38-29-.
What are the key properties of 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide?
4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide has a molecular weight of 580.68 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(Z)-[3-[2-(2-methylprop-1-enyl)phenyl]-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 172964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).