[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C20H15ClN2O3S — CID 7369655

IUPAC[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(Cl)c1
InChIInChI=1S/C20H15ClN2O3S/c1-13-7-8-16(17(21)10-13)19(24)23-22-12-14-4-2-5-15(11-14)26-20(25)18-6-3-9-27-18/h2-12H,1H3,(H,23,24)/b22-12-
InChIKeyCUWZDLOJCUOSAL-UUYOSTAYSA-N
MW398.87 g/mol
LogP4.69
Rot. Bonds5

About [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 7369655) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID7369655
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(Cl)c1
InChIInChI=1S/C20H15ClN2O3S/c1-13-7-8-16(17(21)10-13)19(24)23-22-12-14-4-2-5-15(11-14)26-20(25)18-6-3-9-27-18/h2-12H,1H3,(H,23,24)/b22-12-
InChIKeyCUWZDLOJCUOSAL-UUYOSTAYSA-N
XLogP4.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6083944
[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3730007
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951683
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3650298
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 7369655) is [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1ccc(C(=O)N/N=C\c2cccc(OC(=O)c3cccs3)c2)c(Cl)c1.
What is the InChIKey of [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is CUWZDLOJCUOSAL-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-13-7-8-16(17(21)10-13)19(24)23-22-12-14-4-2-5-15(11-14)26-20(25)18-6-3-9-27-18/h2-12H,1H3,(H,23,24)/b22-12-.
What are the key properties of [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 398.87 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 7369655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).