[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate

C19H15F2N3O2S — CID 126024607

IUPAC[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate
SMILESCc1nc(N/N=C\c2ccc(OC(=O)c3c(F)cccc3F)cc2)sc1C
InChIInChI=1S/C19H15F2N3O2S/c1-11-12(2)27-19(23-11)24-22-10-13-6-8-14(9-7-13)26-18(25)17-15(20)4-3-5-16(17)21/h3-10H,1-2H3,(H,23,24)/b22-10-
InChIKeyHCIITGVYIJRYFE-YVNNLAQVSA-N
MW387.41 g/mol
LogP4.70
Rot. Bonds5

About [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate

[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate (PubChem CID 126024607) has the molecular formula C19H15F2N3O2S and a molecular weight of 387.41 g/mol. Its IUPAC name is [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate
PubChem CID126024607
Molecular FormulaC19H15F2N3O2S
Molecular Weight387.41 g/mol
Exact Mass387.09
IUPAC Name[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate
SMILESCc1nc(N/N=C\c2ccc(OC(=O)c3c(F)cccc3F)cc2)sc1C
InChIInChI=1S/C19H15F2N3O2S/c1-11-12(2)27-19(23-11)24-22-10-13-6-8-14(9-7-13)26-18(25)17-15(20)4-3-5-16(17)21/h3-10H,1-2H3,(H,23,24)/b22-10-
InChIKeyHCIITGVYIJRYFE-YVNNLAQVSA-N
XLogP4.70
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.70
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

methyl 4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 5341566
methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110341087
methyl 2-[(2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110341125
4,5-dimethyl-N-[(Z)-[4-(2-methylpropoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 110538404
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 7228787
[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3947539
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 27277699
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126031917
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737
N-[(3-bromophenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 2787959

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate?
The IUPAC name of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate (CID 126024607) is [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate?
The canonical SMILES for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate is Cc1nc(N/N=C\c2ccc(OC(=O)c3c(F)cccc3F)cc2)sc1C.
What is the InChIKey of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate?
The InChIKey is HCIITGVYIJRYFE-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H15F2N3O2S/c1-11-12(2)27-19(23-11)24-22-10-13-6-8-14(9-7-13)26-18(25)17-15(20)4-3-5-16(17)21/h3-10H,1-2H3,(H,23,24)/b22-10-.
What are the key properties of [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate?
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate has a molecular weight of 387.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 126024607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).