4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C26H21Cl2F3N6OS — CID 123745074

IUPAC4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCC1CS/C(=N/N=C\c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H21Cl2F3N6OS/c1-16-14-39-25(37(16)23-21(27)3-2-4-22(23)28)36-35-13-17-5-7-18(8-6-17)24(32)34-15-33-19-9-11-20(12-10-19)38-26(29,30)31/h2-13,15-16H,14H2,1H3,(H2,32,33,34)/b35-13-,36-25+
InChIKeyROOMFVFIIWCLDH-RVFWCPFGSA-N
MW593.46 g/mol
LogP7.29
Rot. Bonds7

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

4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 123745074) has the molecular formula C26H21Cl2F3N6OS and a molecular weight of 593.46 g/mol. Its IUPAC name is 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
PubChem CID123745074
Molecular FormulaC26H21Cl2F3N6OS
Molecular Weight593.46 g/mol
Exact Mass592.08
IUPAC Name4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCC1CS/C(=N/N=C\c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H21Cl2F3N6OS/c1-16-14-39-25(37(16)23-21(27)3-2-4-22(23)28)36-35-13-17-5-7-18(8-6-17)24(32)34-15-33-19-9-11-20(12-10-19)38-26(29,30)31/h2-13,15-16H,14H2,1H3,(H2,32,33,34)/b35-13-,36-25+
InChIKeyROOMFVFIIWCLDH-RVFWCPFGSA-N
XLogP7.29
TPSA87.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.46
LogP ≤ 57.29
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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Related Compounds

4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123979554
4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123306970
4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123747418
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine
CID 123762629
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018
(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
CID 86668727
(E)-3-(2-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
CID 88853858
4-[(E)-[2-(4-methoxy-2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]iminomethyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 88853780
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 123745074) is 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is CC1CS/C(=N/N=C\c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)N1c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is ROOMFVFIIWCLDH-RVFWCPFGSA-N. The full InChI is InChI=1S/C26H21Cl2F3N6OS/c1-16-14-39-25(37(16)23-21(27)3-2-4-22(23)28)36-35-13-17-5-7-18(8-6-17)24(32)34-15-33-19-9-11-20(12-10-19)38-26(29,30)31/h2-13,15-16H,14H2,1H3,(H2,32,33,34)/b35-13-,36-25+.
What are the key properties of 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 593.46 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 123745074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).