[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

C20H16FN3O3S — CID 110341092

IUPAC[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCc1nc(C)c(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C20H16FN3O3S/c1-12-18(28-13(2)23-12)19(25)24-22-11-14-3-9-17(10-4-14)27-20(26)15-5-7-16(21)8-6-15/h3-11H,1-2H3,(H,24,25)/b22-11+
InChIKeyYNYNQHUQJHPDNC-SSDVNMTOSA-N
MW397.43 g/mol
LogP3.88
Rot. Bonds5

About [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 110341092) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID110341092
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCc1nc(C)c(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C20H16FN3O3S/c1-12-18(28-13(2)23-12)19(25)24-22-11-14-3-9-17(10-4-14)27-20(26)15-5-7-16(21)8-6-15/h3-11H,1-2H3,(H,24,25)/b22-11+
InChIKeyYNYNQHUQJHPDNC-SSDVNMTOSA-N
XLogP3.88
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.88
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'}

Analyze [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate with MolForge

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Related Compounds

methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110341087
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136732798
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 2337797
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110339735
[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110509030
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337729
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 75087863

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (CID 110341092) is [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is Cc1nc(C)c(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1.
What is the InChIKey of [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is YNYNQHUQJHPDNC-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-12-18(28-13(2)23-12)19(25)24-22-11-14-3-9-17(10-4-14)27-20(26)15-5-7-16(21)8-6-15/h3-11H,1-2H3,(H,24,25)/b22-11+.
What are the key properties of [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110341092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).