methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C20H16FN3O4S — CID 110341087

IUPACmethyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1C
InChIInChI=1S/C20H16FN3O4S/c1-12-17(19(26)27-2)29-20(23-12)24-22-11-13-3-9-16(10-4-13)28-18(25)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,24)/b22-11+
InChIKeyWORDXECDLALACC-SSDVNMTOSA-N
MW413.43 g/mol
LogP4.04
Rot. Bonds6

About methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 110341087) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID110341087
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Namemethyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1C
InChIInChI=1S/C20H16FN3O4S/c1-12-17(19(26)27-2)29-20(23-12)24-22-11-13-3-9-16(10-4-13)28-18(25)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,24)/b22-11+
InChIKeyWORDXECDLALACC-SSDVNMTOSA-N
XLogP4.04
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[(2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110341125
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
methyl 2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136926687
[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110509030
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110341092
methyl 4-ethyl-2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 110538274
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 168618466
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate
CID 126024607
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 110341087) is methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1C.
What is the InChIKey of methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WORDXECDLALACC-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-12-17(19(26)27-2)29-20(23-12)24-22-11-13-3-9-16(10-4-13)28-18(25)14-5-7-15(21)8-6-14/h3-11H,1-2H3,(H,23,24)/b22-11+.
What are the key properties of methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110341087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).