[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C18H14BrN3O2S — CID 126063760

IUPAC[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1csc(N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C18H14BrN3O2S/c1-12-11-25-18(21-12)22-20-10-13-2-8-16(9-3-13)24-17(23)14-4-6-15(19)7-5-14/h2-11H,1H3,(H,21,22)/b20-10-
InChIKeyLEIJVYXEBXMYNF-JMIUGGIZSA-N
MW416.30 g/mol
LogP4.88
Rot. Bonds5

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

[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126063760) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126063760
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1csc(N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C18H14BrN3O2S/c1-12-11-25-18(21-12)22-20-10-13-2-8-16(9-3-13)24-17(23)14-4-6-15(19)7-5-14/h2-11H,1H3,(H,21,22)/b20-10-
InChIKeyLEIJVYXEBXMYNF-JMIUGGIZSA-N
XLogP4.88
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.88
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-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 168618466
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126077216
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3867217
[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 74170709
methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
CID 2873135
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[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] 4-chlorobenzoate
CID 91823828
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 5348565
N-[[4-(4-chlorophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617133
[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-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126063760) is [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1csc(N/N=C\c2ccc(OC(=O)c3ccc(Br)cc3)cc2)n1.
What is the InChIKey of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is LEIJVYXEBXMYNF-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-12-11-25-18(21-12)22-20-10-13-2-8-16(9-3-13)24-17(23)14-4-6-15(19)7-5-14/h2-11H,1H3,(H,21,22)/b20-10-.
What are the key properties of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 416.30 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126063760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).