[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C21H13ClF3N3O4S — CID 3650298

IUPAC[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2cccs2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H13ClF3N3O4S/c22-15-7-6-13(21(23,24)25)10-16(15)27-18(29)19(30)28-26-11-12-3-1-4-14(9-12)32-20(31)17-5-2-8-33-17/h1-11H,(H,27,29)(H,28,30)
InChIKeyZNBBNCHZIVJWDZ-UHFFFAOYSA-N
MW495.87 g/mol
LogP4.73
Rot. Bonds5

About [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 3650298) has the molecular formula C21H13ClF3N3O4S and a molecular weight of 495.87 g/mol. Its IUPAC name is [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID3650298
Molecular FormulaC21H13ClF3N3O4S
Molecular Weight495.87 g/mol
Exact Mass495.03
IUPAC Name[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(NN=Cc1cccc(OC(=O)c2cccs2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H13ClF3N3O4S/c22-15-7-6-13(21(23,24)25)10-16(15)27-18(29)19(30)28-26-11-12-3-1-4-14(9-12)32-20(31)17-5-2-8-33-17/h1-11H,(H,27,29)(H,28,30)
InChIKeyZNBBNCHZIVJWDZ-UHFFFAOYSA-N
XLogP4.73
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 19658254
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 7369655
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19659454
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061
[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4197160
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19659836
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3730007

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 3650298) is [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is O=C(NN=Cc1cccc(OC(=O)c2cccs2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is ZNBBNCHZIVJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O4S/c22-15-7-6-13(21(23,24)25)10-16(15)27-18(29)19(30)28-26-11-12-3-1-4-14(9-12)32-20(31)17-5-2-8-33-17/h1-11H,(H,27,29)(H,28,30).
What are the key properties of [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 495.87 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).