[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

C24H18FN3O5S — CID 1001796

IUPAC[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3o2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C24H18FN3O5S/c1-31-21-11-15(9-10-20(21)32-23(30)16-5-4-6-17(25)12-16)13-26-28-22(29)14-34-24-27-18-7-2-3-8-19(18)33-24/h2-13H,14H2,1H3,(H,28,29)
InChIKeyPVUQVEPJWMXCJM-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.44
Rot. Bonds8

About [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate

[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (PubChem CID 1001796) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
PubChem CID1001796
Molecular FormulaC24H18FN3O5S
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3o2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C24H18FN3O5S/c1-31-21-11-15(9-10-20(21)32-23(30)16-5-4-6-17(25)12-16)13-26-28-22(29)14-34-24-27-18-7-2-3-8-19(18)33-24/h2-13H,14H2,1H3,(H,28,29)
InChIKeyPVUQVEPJWMXCJM-UHFFFAOYSA-N
XLogP4.44
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.44
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'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300478
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300487
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5206260
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate (CID 1001796) is [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is COc1cc(C=NNC(=O)CSc2nc3ccccc3o2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
The InChIKey is PVUQVEPJWMXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c1-31-21-11-15(9-10-20(21)32-23(30)16-5-4-6-17(25)12-16)13-26-28-22(29)14-34-24-27-18-7-2-3-8-19(18)33-24/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate?
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate has a molecular weight of 479.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate is sourced from PubChem (CID 1001796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).