[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate

C22H18FN3O5S — CID 4691781

IUPAC[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C=NN(C(C)=O)c2nc(-c3ccc(F)cc3)cs2)c(OC(C)=O)c1
InChIInChI=1S/C22H18FN3O5S/c1-13(27)26(22-25-20(12-32-22)16-4-7-18(23)8-5-16)24-11-17-6-9-19(30-14(2)28)10-21(17)31-15(3)29/h4-12H,1-3H3
InChIKeyUHWMRXRWDUVLLL-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.19
Rot. Bonds6

About [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate

[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate (PubChem CID 4691781) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate
PubChem CID4691781
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C=NN(C(C)=O)c2nc(-c3ccc(F)cc3)cs2)c(OC(C)=O)c1
InChIInChI=1S/C22H18FN3O5S/c1-13(27)26(22-25-20(12-32-22)16-4-7-18(23)8-5-16)24-11-17-6-9-19(30-14(2)28)10-21(17)31-15(3)29/h4-12H,1-3H3
InChIKeyUHWMRXRWDUVLLL-UHFFFAOYSA-N
XLogP4.19
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
[5-[2-[acetyl(methyl)amino]-1,3-thiazol-4-yl]-2-methoxyphenyl] acetate
CID 139664300
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-methylbenzamide
CID 1176039
[4-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
CID 137047911
4-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1172758
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N,2-dimethylbenzamide
CID 857526
N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 91568858
1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 9044131
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 90715840
N-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]propyl]acetamide
CID 133372919

Frequently Asked Questions

What is the IUPAC name of [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate?
The IUPAC name of [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate (CID 4691781) is [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(C=NN(C(C)=O)c2nc(-c3ccc(F)cc3)cs2)c(OC(C)=O)c1.
What is the InChIKey of [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate?
The InChIKey is UHWMRXRWDUVLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-13(27)26(22-25-20(12-32-22)16-4-7-18(23)8-5-16)24-11-17-6-9-19(30-14(2)28)10-21(17)31-15(3)29/h4-12H,1-3H3.
What are the key properties of [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate?
[4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate has a molecular weight of 455.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[acetyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-acetyloxyphenyl] acetate is sourced from PubChem (CID 4691781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).