methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate

C25H21ClF3N3O4S — CID 6904471

IUPACmethyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)cc2OC)cc1
InChIInChI=1S/C25H21ClF3N3O4S/c1-34-22-11-16(5-10-21(22)36-14-15-3-6-17(7-4-15)23(33)35-2)13-30-32-24(37)31-20-12-18(25(27,28)29)8-9-19(20)26/h3-13H,14H2,1-2H3,(H2,31,32,37)/b30-13+
InChIKeyRILJAUGMQCLIER-VVEOGCPPSA-N
MW551.97 g/mol
LogP6.05
Rot. Bonds8

About methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate

methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate (PubChem CID 6904471) has the molecular formula C25H21ClF3N3O4S and a molecular weight of 551.97 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
PubChem CID6904471
Molecular FormulaC25H21ClF3N3O4S
Molecular Weight551.97 g/mol
Exact Mass551.09
IUPAC Namemethyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)cc2OC)cc1
InChIInChI=1S/C25H21ClF3N3O4S/c1-34-22-11-16(5-10-21(22)36-14-15-3-6-17(7-4-15)23(33)35-2)13-30-32-24(37)31-20-12-18(25(27,28)29)8-9-19(20)26/h3-13H,14H2,1-2H3,(H2,31,32,37)/b30-13+
InChIKeyRILJAUGMQCLIER-VVEOGCPPSA-N
XLogP6.05
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904459
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 4670220
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate (CID 6904471) is methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)Nc3cc(C(F)(F)F)ccc3Cl)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is RILJAUGMQCLIER-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4S/c1-34-22-11-16(5-10-21(22)36-14-15-3-6-17(7-4-15)23(33)35-2)13-30-32-24(37)31-20-12-18(25(27,28)29)8-9-19(20)26/h3-13H,14H2,1-2H3,(H2,31,32,37)/b30-13+.
What are the key properties of methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 551.97 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 6904471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).