[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H16ClN3O2S — CID 17132309

IUPAC[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClN3O2S/c24-19-8-4-7-18(13-19)22(28)29-20-11-9-16(10-12-20)14-25-27-23-26-21(15-30-23)17-5-2-1-3-6-17/h1-15H,(H,26,27)/b25-14+
InChIKeyDYHYELZRZURWMT-AFUMVMLFSA-N
MW433.92 g/mol
LogP6.13
Rot. Bonds6

About [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 17132309) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID17132309
Molecular FormulaC23H16ClN3O2S
Molecular Weight433.92 g/mol
Exact Mass433.07
IUPAC Name[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClN3O2S/c24-19-8-4-7-18(13-19)22(28)29-20-11-9-16(10-12-20)14-25-27-23-26-21(15-30-23)17-5-2-1-3-6-17/h1-15H,(H,26,27)/b25-14+
InChIKeyDYHYELZRZURWMT-AFUMVMLFSA-N
XLogP6.13
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 56.13
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 91823828
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 73384910
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341128
[4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 41281015
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 168578721
[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168577769
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3867217
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 168578714
[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 124541070

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 17132309) is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is DYHYELZRZURWMT-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c24-19-8-4-7-18(13-19)22(28)29-20-11-9-16(10-12-20)14-25-27-23-26-21(15-30-23)17-5-2-1-3-6-17/h1-15H,(H,26,27)/b25-14+.
What are the key properties of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 433.92 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 17132309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).